7-methoxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 184729
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: IECSQLKWZBEUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxyisoflavone

Database IDs

• PubChem SID: 164240639
• PubChem CID: 638006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.179897
• LogD (pH = 7.4): 3.179897
• Log P: 3.179897
• Molar Refractivity: 72.2034 cm^3
• Polarizability: 27.784525 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds