methyl 2-(2-chloroacetamido)-4,5-dimethoxybenzoate

• ChemBase ID: 81727
• Molecular Formular: C12H14ClNO5
• Molecular Mass: 287.69626
• Monoisotopic Mass: 287.05605023
• SMILES: N(c1cc(c(cc1C(=O)OC)OC)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C12H14ClNO5/c1-17-9-4-7(12(16)19-3)8(5-10(9)18-2)14-11(15)6-13/h4-5H,6H2,1-3H3,(H,14,15)
• InChIKey: SRNHCPUGVKCQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4,5-dimethoxybenzoate
• Synonyms: methyl 2-[(2-chloroacetyl)amino]-4,5-dimethoxybenzoate

Database IDs

• MDL Number: MFCD01566312
• PubChem SID: 162068846
• PubChem CID: 736622

CALCULATED PROPERTIES

• Acid pKa: 11.951881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0864344
• LogD (pH = 7.4): 2.086423
• Log P: 2.0864344
• Molar Refractivity: 70.6259 cm^3
• Polarizability: 26.644398 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true