6-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 223058
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(c(=O)oc2c1cc(cc2)O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)O
• InChI: InChI=1S/C17H14O4/c1-10-14-9-12(18)5-8-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3
• InChIKey: PBZOEMVWHYQVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one
• Synonyms: 6-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02093199
• PubChem SID: 164278968
• PubChem CID: 688948

CALCULATED PROPERTIES

• Acid pKa: 9.35737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2895455
• LogD (pH = 7.4): 3.2848692
• Log P: 3.2896054
• Molar Refractivity: 78.7268 cm^3
• Polarizability: 30.3151 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.849

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds