6-benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 188968
• Molecular Formular: C19H14O5
• Molecular Mass: 322.31146
• Monoisotopic Mass: 322.08412355
• SMILES: c1(c(cc2c(c(cc(=O)o2)C)c1)OC(=O)C)C(=O)c1ccccc1
• Canonical SMILES: CC(=O)Oc1cc2oc(=O)cc(c2cc1C(=O)c1ccccc1)C
• InChI: InChI=1S/C19H14O5/c1-11-8-18(21)24-16-10-17(23-12(2)20)15(9-14(11)16)19(22)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: CVXSNALIXNIOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 6-benzoyl-4-methyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164244878
• PubChem CID: 904686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1493683
• LogD (pH = 7.4): 3.1493683
• Log P: 3.1493683
• Molar Refractivity: 87.5385 cm^3
• Polarizability: 33.6206 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds