4-{[(5-chloro-2-methoxyphenyl)carbamoyl]methoxy}-3-methoxybenzoic acid

• ChemBase ID: 228375
• Molecular Formular: C17H16ClNO6
• Molecular Mass: 365.76504
• Monoisotopic Mass: 365.06661492
• SMILES: c1(NC(=O)COc2c(cc(C(=O)O)cc2)OC)cc(ccc1OC)Cl
• Canonical SMILES: COc1cc(ccc1OCC(=O)Nc1cc(Cl)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H16ClNO6/c1-23-13-6-4-11(18)8-12(13)19-16(20)9-25-14-5-3-10(17(21)22)7-15(14)24-2/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: KMARVDAKOCNOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-chloro-2-methoxyphenyl)carbamoyl]methoxy}-3-methoxybenzoic acid
• IUPAC Traditional name: 4-{[(5-chloro-2-methoxyphenyl)carbamoyl]methoxy}-3-methoxybenzoic acid
• Synonyms: 4-[(5-Chloro-2-methoxy-phenylcarbamoyl)-methoxy]-3-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03651689
• PubChem SID: 164284285
• PubChem CID: 2363811

CALCULATED PROPERTIES

• Acid pKa: 4.1268487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2859993
• LogD (pH = 7.4): -0.40776074
• Log P: 2.6741447
• Molar Refractivity: 91.8705 cm^3
• Polarizability: 34.828266 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%