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

• ChemBase ID: 189962
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-16(18)20-15-8-11(17)4-7-13(14)15/h2-9,17H,1H3
• InChIKey: DYNGLVQFFBSENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245872
• PubChem CID: 5350173

CALCULATED PROPERTIES

• Acid pKa: 7.722311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.752743
• LogD (pH = 7.4): 2.5875232
• Log P: 2.7553215
• Molar Refractivity: 83.5454 cm^3
• Polarizability: 28.40279 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