methyl 4-{[(3,4-dichlorophenyl)carbamoyl]methoxy}benzoate

• ChemBase ID: 37018
• Molecular Formular: C16H13Cl2NO4
• Molecular Mass: 354.18472
• Monoisotopic Mass: 353.02216326
• SMILES: c1(c(ccc(c1)NC(=O)COc1ccc(cc1)C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl2NO4/c1-22-16(21)10-2-5-12(6-3-10)23-9-15(20)19-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: SHKRZYHKMMCZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3,4-dichlorophenyl)carbamoyl]methoxy}benzoate
• IUPAC Traditional name: methyl 4-{[(3,4-dichlorophenyl)carbamoyl]methoxy}benzoate
• Synonyms: Methyl 4-{2-[(3,4-dichlorophenyl)amino]-2-oxoethoxy}benzoate

Database IDs

• MDL Number: MFCD06662076
• PubChem SID: 161000325
• PubChem CID: 7128246

CALCULATED PROPERTIES

• Acid pKa: 12.466296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.939426
• LogD (pH = 7.4): 3.9394224
• Log P: 3.9394262
• Molar Refractivity: 88.518 cm^3
• Polarizability: 33.756203 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false