2-chloro-N-(2-chloroacetyl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 255036
• Molecular Formular: C13H15Cl2NO5
• Molecular Mass: 336.1679
• Monoisotopic Mass: 335.03272795
• SMILES: c1(N(C(=O)CCl)C(=O)CCl)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: ClCC(=O)N(c1cc(OC)c(c(c1)OC)OC)C(=O)CCl
• InChI: InChI=1S/C13H15Cl2NO5/c1-19-9-4-8(5-10(20-2)13(9)21-3)16(11(17)6-14)12(18)7-15/h4-5H,6-7H2,1-3H3
• InChIKey: UVJJMADHHHLFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloroacetyl)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-chloroacetyl)-N-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: 2-chloro-N-(chloroacetyl)-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD09971387
• PubChem SID: 164310946
• PubChem CID: 42948958

CALCULATED PROPERTIES

• Acid pKa: 14.781542
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4416283
• LogD (pH = 7.4): 1.4416283
• Log P: 1.4416283
• Molar Refractivity: 77.6021 cm^3
• Polarizability: 30.381447 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.053

Product Information

• Purity: 95%