(Z)-5-Methyl-2-[(4-benzyloxyphenyl)methylene]-4,6-dimethoxy-3(2H)-benzofuranone

ID: ALA2288400

PubChem CID: 76309294

Max Phase: Preclinical

Molecular Formula: C25H22O5

Molecular Weight: 402.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccc(OCc3ccccc3)cc1)O2

Standard InChI:  InChI=1S/C25H22O5/c1-16-20(27-2)14-21-23(25(16)28-3)24(26)22(30-21)13-17-9-11-19(12-10-17)29-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b22-13-

Standard InChI Key:  RZHLYKBMATYUAT-XKZIYDEJSA-N

Molfile:  

     RDKit          2D

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   10.2041  -16.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896  -16.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2288400

   (2Z)-4,6-dimethoxy-5-methyl-2-[(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: 402.45

Molecular Weight (Monoisotopic): 402.1467

AlogP: 5.21

#Rotatable Bonds: 6

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: 0.09

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