methyl 2-[2-(2,4-dichlorophenyl)-N-methylacetamido]acetate

• ChemBase ID: 267905
• Molecular Formular: C12H13Cl2NO3
• Molecular Mass: 290.14252
• Monoisotopic Mass: 289.02724864
• SMILES: C(=O)(N(CC(=O)OC)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COC(=O)CN(C(=O)Cc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18-2)11(16)5-8-3-4-9(13)6-10(8)14/h3-4,6H,5,7H2,1-2H3
• InChIKey: XJQKZOVHQDVIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2,4-dichlorophenyl)-N-methylacetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(2,4-dichlorophenyl)-N-methylacetamido]acetate
• Synonyms: methyl 2-[2-(2,4-dichlorophenyl)-N-methylacetamido]acetate

Database IDs

• MDL Number: MFCD12643617
• PubChem SID: 164323815
• PubChem CID: 43407390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0833704
• LogD (pH = 7.4): 2.0833704
• Log P: 2.0833704
• Molar Refractivity: 69.4445 cm^3
• Polarizability: 27.201408 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%