7-methoxy-3-phenyl-2H-chromen-2-one

• ChemBase ID: 223187
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(=O)c(cc2c(o1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-13-8-7-12-9-14(11-5-3-2-4-6-11)16(17)19-15(12)10-13/h2-10H,1H3
• InChIKey: WBYGYFJKFKFGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-3-phenylchromen-2-one

Database IDs

• PubChem SID: 164279097
• PubChem CID: 688967

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: 27.873913 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