3-(4-methoxyphenyl)-1-{2-[(4-nitrophenyl)methoxy]phenyl}prop-2-en-1-one

• ChemBase ID: 83563
• Molecular Formular: C23H19NO5
• Molecular Mass: 389.40066
• Monoisotopic Mass: 389.12632271
• SMILES: [N+](=O)(c1ccc(cc1)COc1ccccc1C(=O)/C=C/c1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C23H19NO5/c1-28-20-13-8-17(9-14-20)10-15-22(25)21-4-2-3-5-23(21)29-16-18-6-11-19(12-7-18)24(26)27/h2-15H,16H2,1H3
• InChIKey: FJPBIFLQMLXVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-{2-[(4-nitrophenyl)methoxy]phenyl}prop-2-en-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-{2-[(4-nitrophenyl)methoxy]phenyl}prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-{2-[(4-nitrobenzyl)oxy]phenyl}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102454
• PubChem SID: 162070680
• PubChem CID: 5709238

CALCULATED PROPERTIES

• Acid pKa: 16.592415
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.23944
• LogD (pH = 7.4): 5.23944
• Log P: 5.23944
• Molar Refractivity: 111.7407 cm^3
• Polarizability: 41.809322 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false