(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 209012
• Molecular Formular: C24H20O8
• Molecular Mass: 436.4108
• Monoisotopic Mass: 436.1158176
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)c1occc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)c2ccco2)cc(c1OC)OC
• InChI: InChI=1S/C24H20O8/c1-13-16(32-24(26)17-6-5-9-30-17)8-7-15-21(25)18(31-22(13)15)10-14-11-19(27-2)23(29-4)20(12-14)28-3/h5-12H,1-4H3/b18-10-
• InChIKey: AIAUHXZLDZFVFF-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC Traditional name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164264922
• PubChem CID: 1808181

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.964364
• LogD (pH = 7.4): 3.964364
• Log P: 3.964364
• Molar Refractivity: 115.6709 cm^3
• Polarizability: 43.679028 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds