3-(4-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 183766
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H12O3/c1-18-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)19-16(14)17/h2-10H,1H3
• InChIKey: LDECIIDIVZISJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164239676
• PubChem CID: 688964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.293776
• LogD (pH = 7.4): 3.293776
• Log P: 3.293776
• Molar Refractivity: 72.4639 cm^3
• Polarizability: 27.873634 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