ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate

C22H16ClF3N4O3 — CID 89060586

About ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate

ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate (PubChem CID 89060586) has the molecular formula C22H16ClF3N4O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate
• PubChem CID: 89060586
• Molecular Formula: C22H16ClF3N4O3
• Molecular Weight: 476.84 g/mol
• Exact Mass: 476.09
• IUPAC Name: ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(C)c1
• InChI: InChI=1S/C22H16ClF3N4O3/c1-3-32-18(31)7-5-13-4-6-15(12(2)8-13)19-28-21(33-29-19)17-11-30-10-14(22(24,25)26)9-16(23)20(30)27-17/h4-11H,3H2,1-2H3/b7-5+
• InChIKey: ZEKHITYUOQPMBX-FNORWQNLSA-N
• XLogP: 5.61
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate (CID 89060586) is ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(C)c1.

What is the InChIKey of ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate?

The InChIKey is ZEKHITYUOQPMBX-FNORWQNLSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c1-3-32-18(31)7-5-13-4-6-15(12(2)8-13)19-28-21(33-29-19)17-11-30-10-14(22(24,25)26)9-16(23)20(30)27-17/h4-11H,3H2,1-2H3/b7-5+.

What are the key properties of ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate?

ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate has a molecular weight of 476.84 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 89060586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).