3-benzoyl-4H-chromen-4-one

• ChemBase ID: 187395
• Molecular Formular: C16H10O3
• Molecular Mass: 250.2488
• Monoisotopic Mass: 250.06299418
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1coc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H10O3/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-10H
• InChIKey: IEBRORAPSVJFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-4H-chromen-4-one
• IUPAC Traditional name: 3-benzoylchromen-4-one

Database IDs

• PubChem SID: 164243305
• PubChem CID: 745335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0109627
• LogD (pH = 7.4): 3.0109627
• Log P: 3.0109627
• Molar Refractivity: 71.1795 cm^3
• Polarizability: 27.092644 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds