(4Z)-6,7-dimethoxy-4-[(3-methoxyphenyl)methylidene]-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 207118
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: C\1(=C\c2cc(OC)ccc2)/c2c(cc(c(c2)OC)OC)COC1=O
• Canonical SMILES: COc1cccc(c1)/C=C/1\C(=O)OCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C19H18O5/c1-21-14-6-4-5-12(7-14)8-16-15-10-18(23-3)17(22-2)9-13(15)11-24-19(16)20/h4-10H,11H2,1-3H3/b16-8-
• InChIKey: AQKQOQYNECMFJN-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-6,7-dimethoxy-4-[(3-methoxyphenyl)methylidene]-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: (4Z)-6,7-dimethoxy-4-[(3-methoxyphenyl)methylidene]-1H-2-benzopyran-3-one

Database IDs

• PubChem SID: 164263028
• PubChem CID: 1778103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4616148
• LogD (pH = 7.4): 3.4616148
• Log P: 3.4616148
• Molar Refractivity: 90.2253 cm^3
• Polarizability: 34.76843 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds