2-(4-chlorophenyl)-2-oxoethyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 84113
• Molecular Formular: C15H9Cl2NO5
• Molecular Mass: 354.14166
• Monoisotopic Mass: 352.98577775
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)OCC(=O)c1ccc(cc1)Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H9Cl2NO5/c16-11-4-1-9(2-5-11)14(19)8-23-15(20)10-3-6-12(17)13(7-10)18(21)22/h1-7H,8H2
• InChIKey: VKIDQPFOHCWYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-oxoethyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-oxoethyl 4-chloro-3-nitrobenzoate
• Synonyms: 2-(4-chlorophenyl)-2-oxoethyl 4-chloro-3-nitrobenzoate

Database IDs

• MDL Number: MFCD00124278
• PubChem SID: 162071229
• PubChem CID: 1376700

CALCULATED PROPERTIES

• Acid pKa: 13.674555
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3570185
• LogD (pH = 7.4): 4.3570185
• Log P: 4.3570185
• Molar Refractivity: 84.9193 cm^3
• Polarizability: 32.049957 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true