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

ID: ALA2288395

PubChem CID: 76309292

Max Phase: Preclinical

Molecular Formula: C27H26O6

Molecular Weight: 446.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(OCC)c2c(c1)O/C(=C\c1ccc(OCc3ccccc3)c(OC)c1)C2=O

Standard InChI:  InChI=1S/C27H26O6/c1-4-30-20-15-23(31-5-2)26-24(16-20)33-25(27(26)28)14-19-11-12-21(22(13-19)29-3)32-17-18-9-7-6-8-10-18/h6-16H,4-5,17H2,1-3H3/b25-14-

Standard InChI Key:  WAUUPCKQZUDMEX-QFEZKATASA-N

Molfile:  

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    9.7980  -16.6999    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:

   

   ALA2288395

   (2Z)-4,6-diethoxy-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: 446.50

Molecular Weight (Monoisotopic): 446.1729

AlogP: 5.69

#Rotatable Bonds: 9

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.16

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