3-benzyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 119770
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)Cc1ccccc1)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C17H14O4/c1-10-13(7-11-5-3-2-4-6-11)17(20)21-15-9-12(18)8-14(19)16(10)15/h2-6,8-9,18-19H,7H2,1H3
• InChIKey: UKYMHVBZOSPIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-5,7-dihydroxy-4-methylchromen-2-one
• Synonyms: 3-benzyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one

Database IDs

• PubChem SID: 162107905
• PubChem CID: 5428531

CALCULATED PROPERTIES

• Acid pKa: 7.4032884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.444188
• LogD (pH = 7.4): 3.1438172
• Log P: 3.4495468
• Molar Refractivity: 78.8455 cm^3
• Polarizability: 30.182316 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds