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

• ChemBase ID: 223057
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3
• InChIKey: MJQHCKOMFMGCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164278967
• PubChem CID: 5357627

CALCULATED PROPERTIES

• Acid pKa: 7.740758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2871337
• LogD (pH = 7.4): 3.1276133
• Log P: 3.2896054
• Molar Refractivity: 78.7268 cm^3
• Polarizability: 30.315203 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds