2-(4-methoxyphenyl)-4H-benzo[h]chromen-4-one

• ChemBase ID: 108222
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c1c(cccc1)cc2
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c1ccccc1cc2
• InChI: InChI=1S/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-18(21)17-11-8-13-4-2-3-5-16(13)20(17)23-19/h2-12H,1H3
• InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4H-benzo[h]chromen-4-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)benzo[h]chromen-4-one
• Synonyms: 4'-METHOXY-α-NAPHTHOFLAVONE

Database IDs

• PubChem SID: 162106128
• PubChem CID: 97548

CALCULATED PROPERTIES

• Log P: 3.7991905
• Molar Refractivity: 89.8846 cm^3
• Polarizability: 35.339485 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.734404
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7991905
• LogD (pH = 7.4): 3.7991905

DETAILS

MP Biomedicals - 05206528

MP Biomedicals Rare Chemical collection