[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate

C29H22Cl3NO4 — CID 155769332

About [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate

[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate (PubChem CID 155769332) has the molecular formula C29H22Cl3NO4 and a molecular weight of 554.86 g/mol. Its IUPAC name is [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate.

Molecular Properties

• Compound Name: [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate
• PubChem CID: 155769332
• Molecular Formula: C29H22Cl3NO4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 553.06
• IUPAC Name: [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate
• SMILES: O=COc1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C29H22Cl3NO4/c30-24-2-1-3-25(31)27(24)28-23(29(37-33-28)17-4-5-17)14-35-19-10-11-20(26(32)12-19)22-13-21(22)16-6-8-18(9-7-16)36-15-34/h1-3,6-12,15,17,21-22H,4-5,13-14H2
• InChIKey: RWBFEQHFIAPBBS-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

The IUPAC name of [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate (CID 155769332) is [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate.

What is the SMILES notation for [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

The canonical SMILES for [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate is O=COc1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1.

What is the InChIKey of [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

The InChIKey is RWBFEQHFIAPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3NO4/c30-24-2-1-3-25(31)27(24)28-23(29(37-33-28)17-4-5-17)14-35-19-10-11-20(26(32)12-19)22-13-21(22)16-6-8-18(9-7-16)36-15-34/h1-3,6-12,15,17,21-22H,4-5,13-14H2.

What are the key properties of [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate?

[4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate has a molecular weight of 554.86 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]phenyl] formate is sourced from PubChem (CID 155769332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).