3-(4-cyanophenoxymethyl)-4-methoxybenzoic acid

• ChemBase ID: 37454
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1cc(c(cc1C(=O)O)COc1ccc(cc1)C#N)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)C#N)C(=O)O
• InChI: InChI=1S/C16H13NO4/c1-20-15-7-4-12(16(18)19)8-13(15)10-21-14-5-2-11(9-17)3-6-14/h2-8H,10H2,1H3,(H,18,19)
• InChIKey: QNLJQKJEAYNAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyanophenoxymethyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(4-cyanophenoxymethyl)-4-methoxybenzoic acid
• Synonyms: 3-[(4-Cyanophenoxy)methyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD12028149
• PubChem SID: 161000761
• PubChem CID: 25220519

CALCULATED PROPERTIES

• Acid pKa: 4.312297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6830127
• LogD (pH = 7.4): -0.057951078
• Log P: 2.8960555
• Molar Refractivity: 76.5748 cm^3
• Polarizability: 29.120155 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false