ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate

• ChemBase ID: 78805
• Molecular Formular: C16H12ClNO5
• Molecular Mass: 333.72318
• Monoisotopic Mass: 333.04040017
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)c1ccccc1C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)c1ccccc1C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C16H12ClNO5/c1-2-23-16(20)12-6-4-3-5-11(12)15(19)10-7-8-13(17)14(9-10)18(21)22/h3-9H,2H2,1H3
• InChIKey: UHIHLTDQQZLRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
• IUPAC Traditional name: ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
• Synonyms: ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate

Database IDs

• MDL Number: MFCD00218210
• PubChem SID: 162043568
• PubChem CID: 735770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3369126
• LogD (pH = 7.4): 4.3369126
• Log P: 4.3369126
• Molar Refractivity: 85.5369 cm^3
• Polarizability: 32.082897 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true