7-methoxy-5-methyl-3-phenyl-4H-chromen-4-one

• ChemBase ID: 125497
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: O=c1c2c(occ1c1ccccc1)cc(OC)cc2C
• Canonical SMILES: COc1cc(C)c2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3
• InChIKey: WGOUYULOZZRTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-5-methyl-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-5-methyl-3-phenylchromen-4-one
• Synonyms: Methoxyisoflavone; 5-Methyl-7-methoxyisoflavone; 7-Methoxy-5-Methyl-3-phenyl-4H-chroMen-4-one

Database IDs

• CAS Number: 82517-12-2
• PubChem SID: 162219847
• PubChem CID: 2734290
• Chemspider ID: 2016043
• Wikipedia Title: 5-Methyl-7-methoxyisoflavone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6933184
• LogD (pH = 7.4): 3.6933184
• Log P: 3.6933184
• Molar Refractivity: 77.2446 cm^3
• Polarizability: 29.551188 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%