N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)propanamide

• ChemBase ID: 27530
• Molecular Formular: C18H18ClNO3
• Molecular Mass: 331.79342
• Monoisotopic Mass: 331.09752112
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C(Oc1c(cc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)Nc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C18H18ClNO3/c1-11-9-15(19)7-8-17(11)23-13(3)18(22)20-16-6-4-5-14(10-16)12(2)21/h4-10,13H,1-3H3,(H,20,22)
• InChIKey: AUCWPLDCUAFMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)propanamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)propanamide
• Synonyms: N-(3-Acetylphenyl)-2-(4-chloro-2-methylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD01034767
• PubChem SID: 160990837
• PubChem CID: 2788094

CALCULATED PROPERTIES

• Acid pKa: 12.560369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9717376
• LogD (pH = 7.4): 3.9717348
• Log P: 3.9717376
• Molar Refractivity: 91.6258 cm^3
• Polarizability: 34.685173 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false