ethyl 2-hydroxy-2-(4-phenoxyphenyl)-3-phenylpropanoate

• ChemBase ID: 36984
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c1ccc(cc1)Oc1ccc(cc1)C(Cc1ccccc1)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)Oc1ccccc1)(Cc1ccccc1)O
• InChI: InChI=1S/C23H22O4/c1-2-26-22(24)23(25,17-18-9-5-3-6-10-18)19-13-15-21(16-14-19)27-20-11-7-4-8-12-20/h3-16,25H,2,17H2,1H3
• InChIKey: GIXPAQUXEOBSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-(4-phenoxyphenyl)-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-hydroxy-2-(4-phenoxyphenyl)-3-phenylpropanoate
• Synonyms: Ethyl 2-hydroxy-2-(4-phenoxyphenyl)-3-phenylpropanoate

Database IDs

• MDL Number: MFCD12028063
• PubChem SID: 161000291
• PubChem CID: 25220433

CALCULATED PROPERTIES

• Acid pKa: 11.592375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.987917
• LogD (pH = 7.4): 4.9878893
• Log P: 4.987917
• Molar Refractivity: 103.7946 cm^3
• Polarizability: 40.840034 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false