(Z)-2-[(3-Methoxy-4-benzyloxyphenyl)methylene]-4,6-dimethoxy-3(2H)-benzofuranone

ID: ALA2288231

PubChem CID: 14034817

Max Phase: Preclinical

Molecular Formula: C25H22O6

Molecular Weight: 418.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(c1)O/C(=C\c1ccc(OCc3ccccc3)c(OC)c1)C2=O

Standard InChI:  InChI=1S/C25H22O6/c1-27-18-13-21(29-3)24-22(14-18)31-23(25(24)26)12-17-9-10-19(20(11-17)28-2)30-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b23-12-

Standard InChI Key:  NBBAGECLEQZMAE-FMCGGJTJSA-N

Molfile:  

     RDKit          2D

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   13.0338  -15.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7281  -16.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406  -16.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031  -16.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906  -16.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3207  -16.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0351  -17.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7496  -16.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4641  -17.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4641  -17.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7496  -18.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0351  -17.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062  -15.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3207  -15.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288231

   (2Z)-4,6-dimethoxy-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one

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: 418.45

Molecular Weight (Monoisotopic): 418.1416

AlogP: 4.91

#Rotatable Bonds: 7

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: 0.02

References

1. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH..  (2012)  Synthesis and herbicidal potential of substituted aurones.,  68  (11): [PMID:22718431] [10.1002/ps.3339]

Source

Source(1):

• Scientific Literature