4-methyl-2-oxo-2H-chromen-7-yl benzoate

• ChemBase ID: 181288
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1ccccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OC(=O)c1ccccc1
• InChI: InChI=1S/C17H12O4/c1-11-9-16(18)21-15-10-13(7-8-14(11)15)20-17(19)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: JPNMSSAADBXSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl benzoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl benzoate

Database IDs

• PubChem SID: 164237198
• PubChem CID: 827944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7441897
• LogD (pH = 7.4): 3.7441897
• Log P: 3.7441897
• Molar Refractivity: 77.6335 cm^3
• Polarizability: 29.687893 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