8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 2-bromobenzoate

• ChemBase ID: 189573
• Molecular Formular: C19H13BrO5
• Molecular Mass: 401.20752
• Monoisotopic Mass: 399.99463552
• SMILES: c12c(c(OC(=O)c3c(Br)cccc3)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)C)c(cc2)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C19H13BrO5/c1-10-9-16(22)25-18-12(10)7-8-15(17(18)11(2)21)24-19(23)13-5-3-4-6-14(13)20/h3-9H,1-2H3
• InChIKey: HNCOJCVGVPJILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 2-bromobenzoate
• IUPAC Traditional name: 8-acetyl-4-methyl-2-oxochromen-7-yl 2-bromobenzoate

Database IDs

• PubChem SID: 164245483
• PubChem CID: 1185328

CALCULATED PROPERTIES

• Acid pKa: 14.760814
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0705895
• LogD (pH = 7.4): 4.0705895
• Log P: 4.0705895
• Molar Refractivity: 95.6591 cm^3
• Polarizability: 36.26635 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