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

• ChemBase ID: 228374
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: C(=O)(c1cc(c(OCC(=O)Nc2ccc(cc2)OCC)cc1)OC)O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)COc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C18H19NO6/c1-3-24-14-7-5-13(6-8-14)19-17(20)11-25-15-9-4-12(18(21)22)10-16(15)23-2/h4-10H,3,11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: MFNCHZRQDXJOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651692
• PubChem SID: 164284284
• PubChem CID: 2363817

CALCULATED PROPERTIES

• Acid pKa: 4.1268487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.038763
• LogD (pH = 7.4): -0.6549638
• Log P: 2.426908
• Molar Refractivity: 91.8143 cm^3
• Polarizability: 34.733955 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.885

Product Information

• Purity: 95%