N-(2-ethylphenyl)-3-(4-nitrophenyl)-3-oxopropanamide

• ChemBase ID: 250335
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: [N+](=O)(c1ccc(C(=O)CC(=O)Nc2c(CC)cccc2)cc1)[O-]
• Canonical SMILES: CCc1ccccc1NC(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H16N2O4/c1-2-12-5-3-4-6-15(12)18-17(21)11-16(20)13-7-9-14(10-8-13)19(22)23/h3-10H,2,11H2,1H3,(H,18,21)
• InChIKey: IODORNAGXSLTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
• Synonyms: N-(2-ethylphenyl)-3-(4-nitrophenyl)-3-oxopropanamide

Database IDs

• MDL Number: MFCD07345577
• PubChem SID: 164306245
• PubChem CID: 7130939

CALCULATED PROPERTIES

• Acid pKa: 10.887004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7553961
• LogD (pH = 7.4): 3.7552567
• Log P: 3.755398
• Molar Refractivity: 88.0491 cm^3
• Polarizability: 32.177223 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%