(3-chloro-4-nitrophenyl)(4-methoxyphenyl)methanone

• ChemBase ID: 81815
• Molecular Formular: C14H10ClNO4
• Molecular Mass: 291.6865
• Monoisotopic Mass: 291.02983549
• SMILES: [N+](=O)(c1c(cc(cc1)C(=O)c1ccc(cc1)OC)Cl)[O-]
• Canonical SMILES: COc1ccc(cc1)C(=O)c1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClNO4/c1-20-11-5-2-9(3-6-11)14(17)10-4-7-13(16(18)19)12(15)8-10/h2-8H,1H3
• InChIKey: XXFQJRUXVZLXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-nitrophenyl)(4-methoxyphenyl)methanone
• IUPAC Traditional name: (3-chloro-4-nitrophenyl)(4-methoxyphenyl)methanone
• Synonyms: (3-chloro-4-nitrophenyl)(4-methoxyphenyl)methanone

Database IDs

• MDL Number: MFCD00178355
• PubChem SID: 162068934
• PubChem CID: 2777794

CALCULATED PROPERTIES

• Polarizability: 28.307852 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8189564
• LogD (pH = 7.4): 3.8189564
• Log P: 3.8189564
• Molar Refractivity: 75.2262 cm^3