Tetraethyl 2-(3,5-dimethoxyphenyl)ethene-1,1-diyldiphosphonate

ID: ALA4087493

PubChem CID: 130470785

Max Phase: Preclinical

Molecular Formula: C18H30O8P2

Molecular Weight: 436.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(=Cc1cc(OC)cc(OC)c1)P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C18H30O8P2/c1-7-23-27(19,24-8-2)18(28(20,25-9-3)26-10-4)13-15-11-16(21-5)14-17(12-15)22-6/h11-14H,7-10H2,1-6H3

Standard InChI Key:  AZCRNMBGVPMDEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   22.3077  -11.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5933  -12.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8767  -12.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8763  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5912  -14.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3080  -13.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3047  -12.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0221  -11.5528    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3077  -10.3155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0892   -9.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0629   -9.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5059  -10.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0221  -12.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889  -10.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8139  -11.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6703   -8.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4538   -8.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0537   -8.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8088   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6177  -11.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2845  -10.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0310  -12.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8288  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617  -14.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1613  -14.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0238  -14.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267  -14.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  9 14  2  0
  9 15  1  0
  9 16  1  0
 11 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4087493

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.38

Molecular Weight (Monoisotopic): 436.1416

AlogP: 5.53

#Rotatable Bonds: 13

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.05

References

1.  (2016)  7  (10): [10.1039/C6MD00300A]

Source

Source(1):

• Scientific Literature