(4-nitro-2-phenoxyphenyl)(phenyl)methanone

• ChemBase ID: 176500
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: c1(ccccc1)C(=O)c1c(cc(cc1)[N+](=O)[O-])Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1Oc1ccccc1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C19H13NO4/c21-19(14-7-3-1-4-8-14)17-12-11-15(20(22)23)13-18(17)24-16-9-5-2-6-10-16/h1-13H
• InChIKey: QXRROUXILAFNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitro-2-phenoxyphenyl)(phenyl)methanone
• IUPAC Traditional name: (4-nitro-2-phenoxyphenyl)(phenyl)methanone
• Synonyms: [2-Phenoxy-4-nitrophenyl]phenyl-methanone; 2-Phenoxy-4-nitro-benzophenone

Database IDs

• PubChem SID: 164232410
• PubChem CID: 71751590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8728704
• LogD (pH = 7.4): 4.8728704
• Log P: 4.8728704
• Molar Refractivity: 90.199 cm^3
• Polarizability: 34.15887 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true