4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid

C20H10Cl3F3N4O5 — CID 59377079

About 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid

4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid (PubChem CID 59377079) has the molecular formula C20H10Cl3F3N4O5 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid
• PubChem CID: 59377079
• Molecular Formula: C20H10Cl3F3N4O5
• Molecular Weight: 549.68 g/mol
• Exact Mass: 547.97
• IUPAC Name: 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid
• SMILES: O=C(O)CC(=O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl
• InChI: InChI=1S/C20H10Cl3F3N4O5/c21-11-4-15(34-7-9(31)2-16(32)33)12(22)3-10(11)17-28-19(35-29-17)14-6-30-5-8(20(24,25)26)1-13(23)18(30)27-14/h1,3-6H,2,7H2,(H,32,33)
• InChIKey: VXBQKPKRBJELMM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 119.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid?

The IUPAC name of 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid (CID 59377079) is 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid.

What is the SMILES notation for 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid?

The canonical SMILES for 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid is O=C(O)CC(=O)COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl.

What is the InChIKey of 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid?

The InChIKey is VXBQKPKRBJELMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3F3N4O5/c21-11-4-15(34-7-9(31)2-16(32)33)12(22)3-10(11)17-28-19(35-29-17)14-6-30-5-8(20(24,25)26)1-13(23)18(30)27-14/h1,3-6H,2,7H2,(H,32,33).

What are the key properties of 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid?

4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid has a molecular weight of 549.68 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid is sourced from PubChem (CID 59377079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).