2-[(2Z)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-fluoroprop-2-enamido]benzoic acid

• ChemBase ID: 71183
• Molecular Formular: C24H20FNO5
• Molecular Mass: 421.4177032
• Monoisotopic Mass: 421.13255097
• SMILES: C(=O)(c1c(cccc1)NC(=O)/C(=C/c1cc(c(cc1)OCc1ccccc1)OC)/F)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)/C=C(/C(=O)Nc1ccccc1C(=O)O)\F
• InChI: InChI=1S/C24H20FNO5/c1-30-22-14-17(11-12-21(22)31-15-16-7-3-2-4-8-16)13-19(25)23(27)26-20-10-6-5-9-18(20)24(28)29/h2-14H,15H2,1H3,(H,26,27)(H,28,29)/b19-13-
• InChIKey: XOYYXNJVCSSNBQ-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-fluoroprop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2Z)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-fluoroprop-2-enamido]benzoic acid
• Synonyms: 2-[3-(4-Benzyloxy-3-methoxy-phenyl)-2-fluoro-acryloylamino]-benzoic acid

Database IDs

• PubChem SID: 162103565
• PubChem CID: 71299864

CALCULATED PROPERTIES

• Acid pKa: 3.5456064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2669227
• LogD (pH = 7.4): 1.8534468
• Log P: 5.214711
• Molar Refractivity: 116.3353 cm^3
• Polarizability: 43.138287 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false