methyl 3-{5-[(E)-2-[2-oxo-6-(trifluoromethyl)-2,3-dihydropyrimidin-4-yl]ethenyl]furan-2-yl}benzoate

• ChemBase ID: 57371
• Molecular Formular: C19H13F3N2O4
• Molecular Mass: 390.3127296
• Monoisotopic Mass: 390.08274157
• SMILES: c1(cccc(c1)c1oc(cc1)/C=C/c1[nH]c(=O)nc(c1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccc(o1)/C=C/c1cc(nc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C19H13F3N2O4/c1-27-17(25)12-4-2-3-11(9-12)15-8-7-14(28-15)6-5-13-10-16(19(20,21)22)24-18(26)23-13/h2-10H,1H3,(H,23,24,26)/b6-5+
• InChIKey: TVAAUCZVFOFUCD-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{5-[(E)-2-[2-oxo-6-(trifluoromethyl)-2,3-dihydropyrimidin-4-yl]ethenyl]furan-2-yl}benzoate
• IUPAC Traditional name: methyl 3-{5-[(E)-2-[2-oxo-6-(trifluoromethyl)-3H-pyrimidin-4-yl]ethenyl]furan-2-yl}benzoate
• Synonyms: Methyl 3-(5-{(E)-2-[2-oxo-6-(trifluoromethyl)-2,3-dihydropyrimidin-4-yl]vinyl}-2-furyl)benzoate

Database IDs

• CAS Number: 385376-07-8
• MDL Number: MFCD12198103
• PubChem SID: 162062134
• PubChem CID: 5872045

CALCULATED PROPERTIES

• Acid pKa: 7.383676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5476077
• LogD (pH = 7.4): 3.2919323
• Log P: 3.5526009
• Molar Refractivity: 95.9971 cm^3
• Polarizability: 35.52949 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false