butyl 4-(2-chloropropanamido)benzoate

• ChemBase ID: 72100
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: C(=O)(Nc1ccc(C(=O)OCCCC)cc1)C(Cl)C
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C14H18ClNO3/c1-3-4-9-19-14(18)11-5-7-12(8-6-11)16-13(17)10(2)15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
• InChIKey: FKGHEJWJKHGUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-(2-chloropropanamido)benzoate
• IUPAC Traditional name: butyl 4-(2-chloropropanamido)benzoate
• Synonyms: Butyl 4-[(2-chloropropanoyl)amino]benzoate

Database IDs

• PubChem SID: 162104037
• PubChem CID: 239323

CALCULATED PROPERTIES

• Acid pKa: 12.686609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6444402
• LogD (pH = 7.4): 3.644438
• Log P: 3.6444402
• Molar Refractivity: 76.067 cm^3
• Polarizability: 28.847372 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT