2-(2-benzoyl-5-nitrophenoxy)phenol

• ChemBase ID: 171050
• Molecular Formular: C19H13NO5
• Molecular Mass: 335.31022
• Monoisotopic Mass: 335.07937252
• SMILES: c1(ccccc1)C(=O)c1c(cc(cc1)[N+](=O)[O-])Oc1ccccc1O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Oc1ccccc1O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H13NO5/c21-16-8-4-5-9-17(16)25-18-12-14(20(23)24)10-11-15(18)19(22)13-6-2-1-3-7-13/h1-12,21H
• InChIKey: BULXAFQDQFCERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzoyl-5-nitrophenoxy)phenol
• IUPAC Traditional name: 2-(2-benzoyl-5-nitrophenoxy)phenol
• Synonyms: [2-(2-Hydroxyphenoxy)-4-nitrophenyl]phenyl-methanone; 2-(2'-Hydroxyphenoxy)-4-nitro-benzophenone

Database IDs

• PubChem SID: 164226960
• PubChem CID: 71749238

CALCULATED PROPERTIES

• Acid pKa: 7.691535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.566539
• LogD (pH = 7.4): 4.3915496
• Log P: 4.569305
• Molar Refractivity: 92.1799 cm^3
• Polarizability: 34.77395 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true