2-oxo-3-phenyl-2H-chromen-7-yl acetate

• ChemBase ID: 219838
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)C)cc2)c1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C17H12O4/c1-11(18)20-14-8-7-13-9-15(12-5-3-2-4-6-12)17(19)21-16(13)10-14/h2-10H,1H3
• InChIKey: QWVIHBPMUGBFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-phenyl-2H-chromen-7-yl acetate
• IUPAC Traditional name: 2-oxo-3-phenylchromen-7-yl acetate

Database IDs

• PubChem SID: 164275748
• PubChem CID: 226508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0587084
• LogD (pH = 7.4): 3.0587084
• Log P: 3.0587084
• Molar Refractivity: 77.1331 cm^3
• Polarizability: 29.78068 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds