[4-(4-phenoxybenzoyl)phenyl](4-phenoxyphenyl)methanone

• ChemBase ID: 85504
• Molecular Formular: C32H22O4
• Molecular Mass: 470.51468
• Monoisotopic Mass: 470.15180918
• SMILES: O(c1ccccc1)c1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C32H22O4/c33-31(25-15-19-29(20-16-25)35-27-7-3-1-4-8-27)23-11-13-24(14-12-23)32(34)26-17-21-30(22-18-26)36-28-9-5-2-6-10-28/h1-22H
• InChIKey: NWJVKSITTJQWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-phenoxybenzoyl)phenyl](4-phenoxyphenyl)methanone
• IUPAC Traditional name: [4-(4-phenoxybenzoyl)phenyl](4-phenoxyphenyl)methanone
• Synonyms: Phenylene-1,4-bis[(4-phenoxyphenyl)methanone]; 1,4-Bis(4-phenoxybenzoyl)benzene

Database IDs

• CAS Number: 54299-17-1
• MDL Number: MFCD00319174
• PubChem SID: 162072620
• PubChem CID: 2058710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.892526
• LogD (pH = 7.4): 7.892526
• Log P: 7.892526
• Molar Refractivity: 139.6906 cm^3
• Polarizability: 54.333576 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 216-218°C

Safety Information

• Storage Warning: Irritant