4-[(3-chlorophenyl)methoxy]-3-ethoxybenzoic acid

• ChemBase ID: 37288
• Molecular Formular: C16H15ClO4
• Molecular Mass: 306.7409
• Monoisotopic Mass: 306.06588664
• SMILES: c1cc(cc(c1OCc1cc(ccc1)Cl)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C16H15ClO4/c1-2-20-15-9-12(16(18)19)6-7-14(15)21-10-11-4-3-5-13(17)8-11/h3-9H,2,10H2,1H3,(H,18,19)
• InChIKey: QIOFHVMAGPGIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methoxy]-3-ethoxybenzoic acid
• IUPAC Traditional name: 4-[(3-chlorophenyl)methoxy]-3-ethoxybenzoic acid
• Synonyms: 4-[(3-Chlorobenzyl)oxy]-3-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD09718403
• PubChem SID: 161000595
• PubChem CID: 8707032

CALCULATED PROPERTIES

• Acid pKa: 4.132059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6176283
• LogD (pH = 7.4): 0.92229885
• Log P: 4.000812
• Molar Refractivity: 80.4066 cm^3
• Polarizability: 31.010881 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false