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

• ChemBase ID: 228363
• Molecular Formular: C16H14ClNO5
• Molecular Mass: 335.73906
• Monoisotopic Mass: 335.05605023
• SMILES: c1(C(=O)O)c(OCC(=O)Nc2cc(c(cc2)OC)Cl)cccc1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)COc1ccccc1C(=O)O
• InChI: InChI=1S/C16H14ClNO5/c1-22-14-7-6-10(8-12(14)17)18-15(19)9-23-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: PJELJXBWOLJQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653055
• PubChem SID: 164284273
• PubChem CID: 2375944

CALCULATED PROPERTIES

• Acid pKa: 3.7025218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0354455
• LogD (pH = 7.4): -0.47264212
• Log P: 2.831816
• Molar Refractivity: 85.4073 cm^3
• Polarizability: 32.30157 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%