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

ID: ALA2288398

PubChem CID: 76309293

Max Phase: Preclinical

Molecular Formula: C20H20O6

Molecular Weight: 356.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\Oc3cc(OC)c(C)c(OC)c3C2=O)cc1OC

Standard InChI:  InChI=1S/C20H20O6/c1-11-14(23-3)10-16-18(20(11)25-5)19(21)17(26-16)9-12-6-7-13(22-2)15(8-12)24-4/h6-10H,1-5H3/b17-9-

Standard InChI Key:  NYLCRVFZFOJTJX-MFOYZWKCSA-N

Molfile:  

     RDKit          2D

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   17.3682  -19.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6739  -19.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2614  -18.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9114  -17.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9392  -18.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7958  -18.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813  -18.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7958  -19.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813  -19.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7364  -18.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3 10  2  0
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 17 18  2  0
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 19 22  1  0
 24 25  1  0
 18 24  1  0
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  2 15  2  0
  7 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288398

   (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-5-methyl-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: 356.37

Molecular Weight (Monoisotopic): 356.1260

AlogP: 3.65

#Rotatable Bonds: 5

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: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: 0.38

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