8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 3-chlorobenzoate

• ChemBase ID: 189713
• Molecular Formular: C19H13ClO5
• Molecular Mass: 356.75652
• Monoisotopic Mass: 356.0451512
• SMILES: c12c(c(OC(=O)c3cc(Cl)ccc3)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: Clc1cccc(c1)C(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C19H13ClO5/c1-10-8-16(22)25-18-14(10)6-7-15(17(18)11(2)21)24-19(23)12-4-3-5-13(20)9-12/h3-9H,1-2H3
• InChIKey: KILDRBNMPDPHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 3-chlorobenzoate
• IUPAC Traditional name: 8-acetyl-4-methyl-2-oxochromen-7-yl 3-chlorobenzoate

Database IDs

• PubChem SID: 164245623
• PubChem CID: 1185326

CALCULATED PROPERTIES

• Acid pKa: 14.761186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.905882
• LogD (pH = 7.4): 3.905882
• Log P: 3.905882
• Molar Refractivity: 92.8411 cm^3
• Polarizability: 35.338875 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