3-{4-[(4-nitrophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 79385
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: [N+](=O)(c1ccc(cc1)COc1ccc(cc1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO5/c18-16(19)10-5-12-3-8-15(9-4-12)22-11-13-1-6-14(7-2-13)17(20)21/h1-10H,11H2,(H,18,19)
• InChIKey: ZUDRZKWAUVPDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-nitrophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(4-nitrophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(4-nitrobenzyl)oxy]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD00096743
• PubChem SID: 162044148
• PubChem CID: 5708538

CALCULATED PROPERTIES

• Acid pKa: 4.1154747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2438893
• LogD (pH = 7.4): 0.5537245
• Log P: 3.6428723
• Molar Refractivity: 81.4604 cm^3
• Polarizability: 30.185581 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true