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

ID: ALA2288228

PubChem CID: 76309276

Max Phase: Preclinical

Molecular Formula: C24H20O7

Molecular Weight: 420.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20O7/c1-28-20-9-15(8-19-23(27)22-17(26)11-16(25)12-18(22)31-19)10-21(29-2)24(20)30-13-14-6-4-3-5-7-14/h3-12,25-26H,13H2,1-2H3/b19-8-

Standard InChI Key:  OASYTTDHOWGDJO-UWVJOHFNSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2288228

   (2Z)-2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dihydroxy-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: 420.42

Molecular Weight (Monoisotopic): 420.1209

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 94.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: 0.39

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