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

ID: ALA2288396

PubChem CID: 76331112

Max Phase: Preclinical

Molecular Formula: C38H28O9

Molecular Weight: 628.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)c3C2=O)cc(OC)c1OCc1ccccc1

Standard InChI:  InChI=1S/C38H28O9/c1-42-32-19-25(20-33(43-2)36(32)44-23-24-12-6-3-7-13-24)18-31-35(39)34-29(46-31)21-28(45-37(40)26-14-8-4-9-15-26)22-30(34)47-38(41)27-16-10-5-11-17-27/h3-22H,23H2,1-2H3/b31-18-

Standard InChI Key:  NKDGRJNFZYRGMH-MNBJERMJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2288396

   [(2Z)-4-benzoyloxy-2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

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: 628.63

Molecular Weight (Monoisotopic): 628.1733

AlogP: 7.34

#Rotatable Bonds: 10

Polar Surface Area: 106.59

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.78

CX LogD: 7.78

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.09

Np Likeness Score: 0.00

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