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

• ChemBase ID: 203402
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: C1(=Cc2ccc(cc2)C)c2c(cc(c(c2)OC)OC)COC1=O
• Canonical SMILES: COc1cc2c(cc1OC)COC(=O)C2=Cc1ccc(cc1)C
• InChI: InChI=1S/C19H18O4/c1-12-4-6-13(7-5-12)8-16-15-10-18(22-3)17(21-2)9-14(15)11-23-19(16)20/h4-10H,11H2,1-3H3
• InChIKey: YIDGLCMYDHLEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259312
• PubChem CID: 3737926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1327076
• LogD (pH = 7.4): 4.1327076
• Log P: 4.1327076
• Molar Refractivity: 88.8033 cm^3
• Polarizability: 34.01078 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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