6-methoxy-2-(4-methylphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 197395
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12C(=O)CC(Oc1ccc(c2)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccc(cc1)C
• InChI: InChI=1S/C17H16O3/c1-11-3-5-12(6-4-11)17-10-15(18)14-9-13(19-2)7-8-16(14)20-17/h3-9,17H,10H2,1-2H3
• InChIKey: MVTYGNSQNJHOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(4-methylphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-methoxy-2-(4-methylphenyl)-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164253305
• PubChem CID: 5214012

CALCULATED PROPERTIES

• Acid pKa: 14.329929
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.451554
• LogD (pH = 7.4): 3.451554
• Log P: 3.451554
• Molar Refractivity: 76.8515 cm^3
• Polarizability: 29.722488 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds