3-methoxy-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid

• ChemBase ID: 228370
• Molecular Formular: C17H14F3NO5
• Molecular Mass: 369.2919696
• Monoisotopic Mass: 369.08240721
• SMILES: C(c1cc(NC(=O)COc2c(cc(C(=O)O)cc2)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OCC(=O)Nc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H14F3NO5/c1-25-14-7-10(16(23)24)5-6-13(14)26-9-15(22)21-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,22)(H,23,24)
• InChIKey: COZRDRYIMOFRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• Synonyms: 3-Methoxy-4-[(3-trifluoromethyl-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03651694
• PubChem SID: 164284280
• PubChem CID: 2363822

CALCULATED PROPERTIES

• Acid pKa: 4.1268487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7174748
• LogD (pH = 7.4): 0.023746632
• Log P: 3.10562
• Molar Refractivity: 86.5762 cm^3
• Polarizability: 31.614433 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.615

Product Information

• Purity: 95%