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

• ChemBase ID: 90261
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: o1c2c(cccc2cc(c1=O)c1ccccc1)OC
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-14-9-5-8-12-10-13(16(17)19-15(12)14)11-6-3-2-4-7-11/h2-10H,1H3
• InChIKey: DPBUTRVKKSUGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-phenylchromen-2-one
• Synonyms: 8-Methoxy-3-phenyl-2H-chromen-2-one; 8-Methoxy-3-phenylcoumarin

Database IDs

• PubChem SID: 162104816
• PubChem CID: 2195449

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: 27.876417 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true