7-(1-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 182132
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: o1c2cc(OC(c3ccccc3)C)ccc2ccc1=O
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC(c1ccccc1)C
• InChI: InChI=1S/C17H14O3/c1-12(13-5-3-2-4-6-13)19-15-9-7-14-8-10-17(18)20-16(14)11-15/h2-12H,1H3
• InChIKey: SJZCIEKWBVCEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 7-(1-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164238042
• PubChem CID: 2918148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7667365
• LogD (pH = 7.4): 3.7667365
• Log P: 3.7667365
• Molar Refractivity: 77.0432 cm^3
• Polarizability: 29.647955 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds