[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate

C28H21Cl3N2O5 — CID 88886567

About [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate

[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate (PubChem CID 88886567) has the molecular formula C28H21Cl3N2O5 and a molecular weight of 571.84 g/mol. Its IUPAC name is [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate.

Molecular Properties

• Compound Name: [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate
• PubChem CID: 88886567
• Molecular Formula: C28H21Cl3N2O5
• Molecular Weight: 571.84 g/mol
• Exact Mass: 570.05
• IUPAC Name: [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate
• SMILES: O=COc1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)c[n+]([O-])cc4Cl)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C28H21Cl3N2O5/c29-23-9-18(6-7-19(23)21-10-20(21)16-2-1-3-17(8-16)37-14-34)36-13-22-27(32-38-28(22)15-4-5-15)26-24(30)11-33(35)12-25(26)31/h1-3,6-9,11-12,14-15,20-21H,4-5,10,13H2
• InChIKey: AFUFZDFMCGYZCA-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 88.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

The IUPAC name of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate (CID 88886567) is [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate.

What is the SMILES notation for [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

The canonical SMILES for [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate is O=COc1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)c[n+]([O-])cc4Cl)noc3C3CC3)cc2Cl)c1.

What is the InChIKey of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

The InChIKey is AFUFZDFMCGYZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O5/c29-23-9-18(6-7-19(23)21-10-20(21)16-2-1-3-17(8-16)37-14-34)36-13-22-27(32-38-28(22)15-4-5-15)26-24(30)11-33(35)12-25(26)31/h1-3,6-9,11-12,14-15,20-21H,4-5,10,13H2.

What are the key properties of [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate has a molecular weight of 571.84 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate is sourced from PubChem (CID 88886567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).