4-(benzyloxy)-3-[(benzyloxy)carbonyl]benzoic acid

• ChemBase ID: 812702
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c1(C(=O)O)cc(c(cc1)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H18O5/c23-21(24)18-11-12-20(26-14-16-7-3-1-4-8-16)19(13-18)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,23,24)
• InChIKey: LACCVDSVCGXPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-[(benzyloxy)carbonyl]benzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-[(benzyloxy)carbonyl]benzoic acid
• Synonyms: 3-BENZYLOXYCARBONYL-4-BENZYLOXY-BENZOIC ACID

Database IDs

• CAS Number: 433736-14-2

CALCULATED PROPERTIES

• Acid pKa: 4.145235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5549347
• LogD (pH = 7.4): 1.8556197
• Log P: 4.9255805
• Molar Refractivity: 101.0279 cm^3
• Polarizability: 38.769245 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%