4-{[(4-bromophenyl)carbamoyl]methoxy}-3-methoxybenzoic acid

• ChemBase ID: 228373
• Molecular Formular: C16H14BrNO5
• Molecular Mass: 380.19006
• Monoisotopic Mass: 379.00553455
• SMILES: C(=O)(c1cc(c(OCC(=O)Nc2ccc(Br)cc2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)Nc1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C16H14BrNO5/c1-22-14-8-10(16(20)21)2-7-13(14)23-9-15(19)18-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: UWMJJAHTINDZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-bromophenyl)carbamoyl]methoxy}-3-methoxybenzoic acid
• IUPAC Traditional name: 4-{[(4-bromophenyl)carbamoyl]methoxy}-3-methoxybenzoic acid
• Synonyms: 4-[(4-Bromo-phenylcarbamoyl)-methoxy]-3-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03651690
• PubChem SID: 164284283
• PubChem CID: 2363814

CALCULATED PROPERTIES

• Acid pKa: 4.1268487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.608379
• LogD (pH = 7.4): -0.085348696
• Log P: 2.996524
• Molar Refractivity: 88.2253 cm^3
• Polarizability: 33.24771 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%