3-benzoyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 59664
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H10O4/c17-12-7-6-11-8-13(16(19)20-14(11)9-12)15(18)10-4-2-1-3-5-10/h1-9,17H
• InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-benzoyl-7-hydroxychromen-2-one
• Synonyms: 3-Benzoyl-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02059146
• PubChem SID: 162064427
• PubChem CID: 5413038

CALCULATED PROPERTIES

• Acid pKa: 7.310641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.814654
• LogD (pH = 7.4): 2.4766626
• Log P: 2.8212764
• Molar Refractivity: 73.4209 cm^3
• Polarizability: 27.789429 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds