Tetraethyl 2-phenylethene-1,1-diyldiphosphonate

ID: ALA4084567

PubChem CID: 421450

Max Phase: Preclinical

Molecular Formula: C16H26O6P2

Molecular Weight: 376.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(=Cc1ccccc1)P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C16H26O6P2/c1-5-19-23(17,20-6-2)16(14-15-12-10-9-11-13-15)24(18,21-7-3)22-8-4/h9-14H,5-8H2,1-4H3

Standard InChI Key:  USVUIHWUJYTHTE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.7749  -19.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893  -18.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749  -20.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581  -20.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577  -21.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728  -21.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895  -21.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864  -20.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038  -19.3951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893  -18.1577    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707  -17.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446  -17.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874  -18.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038  -20.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707  -18.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956  -19.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518  -16.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354  -15.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353  -16.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905  -16.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994  -18.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663  -18.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128  -20.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106  -20.6092    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
M  END

Alternative Forms

1. Parent:

   

   ALA4084567

   2,2-Bis(diethoxyphosphoryl)vinylbenzene

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: 376.33

Molecular Weight (Monoisotopic): 376.1205

AlogP: 5.52

#Rotatable Bonds: 11

Polar Surface Area: 71.06

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -0.12

References

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

Source

Source(1):

• Scientific Literature