5-methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate

• ChemBase ID: 251154
• Molecular Formular: C19H26ClNO3
• Molecular Mass: 351.86764
• Monoisotopic Mass: 351.16012138
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)OC1C(CCC(C1)C)C(C)C
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)OC1CC(C)CCC1C(C)C
• InChI: InChI=1S/C19H26ClNO3/c1-12(2)14-9-8-13(3)10-17(14)24-19(23)15-6-4-5-7-16(15)21-18(22)11-20/h4-7,12-14,17H,8-11H2,1-3H3,(H,21,22)
• InChIKey: NADKLCXJMMWRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate
• IUPAC Traditional name: 2-isopropyl-5-methylcyclohexyl 2-(2-chloroacetamido)benzoate
• Synonyms: 2-isopropyl-5-methylcyclohexyl 2-[(chloroacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD06366265
• PubChem SID: 164307064
• PubChem CID: 4834261

CALCULATED PROPERTIES

• Acid pKa: 11.938111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.584627
• LogD (pH = 7.4): 5.584615
• Log P: 5.584627
• Molar Refractivity: 96.8835 cm^3
• Polarizability: 37.305107 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.209

Product Information

• Purity: 95%