ethyl (6E)-7-[1-(4-fluorophenyl)-2-phenyl-4-(propan-2-yl)-1H-imidazol-5-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase ID: 138448
• Molecular Formular: C27H31FN2O4
• Molecular Mass: 466.5444432
• Monoisotopic Mass: 466.2267857
• SMILES: CCOC(=O)CC(CC(/C=C/c1c(nc(n1c1ccc(cc1)F)c1ccccc1)C(C)C)O)O
• Canonical SMILES: CCOC(=O)CC(CC(/C=C/c1c(nc(n1c1ccc(cc1)F)c1ccccc1)C(C)C)O)O
• InChI: InChI=1S/C27H31FN2O4/c1-4-34-25(33)17-23(32)16-22(31)14-15-24-26(18(2)3)29-27(19-8-6-5-7-9-19)30(24)21-12-10-20(28)11-13-21/h5-15,18,22-23,31-32H,4,16-17H2,1-3H3/b15-14+
• InChIKey: ZVJXPFSQAFIMQI-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (6E)-7-[1-(4-fluorophenyl)-2-phenyl-4-(propan-2-yl)-1H-imidazol-5-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC Traditional name: ethyl (6E)-7-[3-(4-fluorophenyl)-5-isopropyl-2-phenylimidazol-4-yl]-3,5-dihydroxyhept-6-enoate
• Synonyms: Ethyl 7-[1-(4-fluorophenyl)-4-isopropyl-2-phenyl-1H-imidazol-5-yl]-3,5-dihydroxy-trans-6-heptenoate; 7-[1-(4-氟苯基)-4-异丙基-2-苯基-1H-咪唑-5-基]-3,5-二羟基-反-6-庚酸乙酯

Database IDs

• CAS Number: 109083-30-9
• MDL Number: MFCD00159669
• PubChem SID: 162232704
• PubChem CID: 5876644

CALCULATED PROPERTIES

• Acid pKa: 14.540426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.987751
• LogD (pH = 7.4): 4.2104435
• Log P: 4.2142
• Molar Refractivity: 150.9291 cm^3
• Polarizability: 51.18344 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C27H31FN2O4