N-[4-iodo-2-(propan-2-yl)phenyl]-2-methylbenzamide

• ChemBase ID: 311869
• Molecular Formular: C17H18INO
• Molecular Mass: 379.23539
• Monoisotopic Mass: 379.0433122
• SMILES: C(=O)(Nc1c(cc(cc1)I)C(C)C)c1c(C)cccc1
• Canonical SMILES: Ic1ccc(c(c1)C(C)C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C17H18INO/c1-11(2)15-10-13(18)8-9-16(15)19-17(20)14-7-5-4-6-12(14)3/h4-11H,1-3H3,(H,19,20)
• InChIKey: JYYDWVYPCYHKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-iodo-2-(propan-2-yl)phenyl]-2-methylbenzamide
• IUPAC Traditional name: N-(4-iodo-2-isopropylphenyl)-2-methylbenzamide
• Synonyms: N-(4-iodo-2-isopropylphenyl)-2-methylbenzamide

Database IDs

• CAS Number: 434293-51-3
• MDL Number: MFCD03711210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.752506
• LogD (pH = 7.4): 5.752506
• Log P: 5.752506
• Molar Refractivity: 94.186 cm^3
• Polarizability: 35.130272 Å^3
• Polar Surface Area: 29.1 Å^2