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

C19H11Cl3F3N4O7P — CID 46235601

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

[3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate (PubChem CID 46235601) has the molecular formula C19H11Cl3F3N4O7P and a molecular weight of 601.65 g/mol. Its IUPAC name is [3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate
• PubChem CID: 46235601
• Molecular Formula: C19H11Cl3F3N4O7P
• Molecular Weight: 601.65 g/mol
• Exact Mass: 599.94
• IUPAC Name: [3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate
• SMILES: O=C(COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)COP(=O)(O)O
• InChI: InChI=1S/C19H11Cl3F3N4O7P/c20-11-3-15(34-6-9(30)7-35-37(31,32)33)12(21)2-10(11)16-27-18(36-28-16)14-5-29-4-8(19(23,24)25)1-13(22)17(29)26-14/h1-5H,6-7H2,(H2,31,32,33)
• InChIKey: MVHPAEMDLLHHFT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 149.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate (CID 46235601) is [3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate.

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

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

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

The InChIKey is MVHPAEMDLLHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3F3N4O7P/c20-11-3-15(34-6-9(30)7-35-37(31,32)33)12(21)2-10(11)16-27-18(36-28-16)14-5-29-4-8(19(23,24)25)1-13(22)17(29)26-14/h1-5H,6-7H2,(H2,31,32,33).

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

[3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate has a molecular weight of 601.65 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 46235601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).