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

• ChemBase ID: 203170
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: C1(=Cc2c(cc(cc2)OC)OC)c2c(cc(c(c2)OC)OC)COC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)C=C1C(=O)OCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H20O6/c1-22-14-6-5-12(17(9-14)23-2)7-16-15-10-19(25-4)18(24-3)8-13(15)11-26-20(16)21/h5-10H,11H2,1-4H3
• InChIKey: GLWFOYLXDXFJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259080
• PubChem CID: 2839640

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3039436
• LogD (pH = 7.4): 3.3039436
• Log P: 3.3039436
• Molar Refractivity: 96.6885 cm^3
• Polarizability: 37.298546 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds