methyl 4,5-dimethoxy-2-(trichloroprop-2-enamido)benzoate

• ChemBase ID: 81729
• Molecular Formular: C13H12Cl3NO5
• Molecular Mass: 368.59708
• Monoisotopic Mass: 366.97810553
• SMILES: N(c1cc(c(cc1C(=O)OC)OC)OC)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)C(=C(Cl)Cl)Cl)OC
• InChI: InChI=1S/C13H12Cl3NO5/c1-20-8-4-6(13(19)22-3)7(5-9(8)21-2)17-12(18)10(14)11(15)16/h4-5H,1-3H3,(H,17,18)
• InChIKey: MPLVJOOQKXMBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-(trichloroprop-2-enamido)benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-(trichloroprop-2-enamido)benzoate
• Synonyms: methyl 4,5-dimethoxy-2-[(2,3,3-trichloroallanoyl)amino]benzoate

Database IDs

• MDL Number: MFCD01566317
• PubChem SID: 162068848
• PubChem CID: 2777685

CALCULATED PROPERTIES

• Acid pKa: 11.469397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.448664
• LogD (pH = 7.4): 3.4486291
• Log P: 3.4486644
• Molar Refractivity: 95.7113 cm^3
• Polarizability: 32.103992 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true