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

• ChemBase ID: 119823
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(=O)c(cc2c(o1)cc(cc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3
• InChIKey: VGYCHSOZFBOOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02093155
• PubChem SID: 162107931
• PubChem CID: 5393174

CALCULATED PROPERTIES

• Acid pKa: 7.775976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.987931
• LogD (pH = 7.4): 2.838845
• Log P: 2.9902108
• Molar Refractivity: 74.4448 cm^3
• Polarizability: 28.475805 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.65

Product Information

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