4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

C27H17Cl3N2O4 — CID 146473096

About 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (PubChem CID 146473096) has the molecular formula C27H17Cl3N2O4 and a molecular weight of 539.80 g/mol. Its IUPAC name is 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
• PubChem CID: 146473096
• Molecular Formula: C27H17Cl3N2O4
• Molecular Weight: 539.80 g/mol
• Exact Mass: 538.03
• IUPAC Name: 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
• SMILES: O=[N+]([O-])c1cccc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C27H17Cl3N2O4/c28-22-5-2-6-23(29)25(22)26-21(27(36-31-26)18-9-10-18)15-35-20-12-11-17(24(30)14-20)8-7-16-3-1-4-19(13-16)32(33)34/h1-6,11-14,18H,9-10,15H2
• InChIKey: BDHBOUPVMOZTPK-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 78.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?

The IUPAC name of 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (CID 146473096) is 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.

What is the SMILES notation for 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?

The canonical SMILES for 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is O=[N+]([O-])c1cccc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.

What is the InChIKey of 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?

The InChIKey is BDHBOUPVMOZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3N2O4/c28-22-5-2-6-23(29)25(22)26-21(27(36-31-26)18-9-10-18)15-35-20-12-11-17(24(30)14-20)8-7-16-3-1-4-19(13-16)32(33)34/h1-6,11-14,18H,9-10,15H2.

What are the key properties of 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?

4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole has a molecular weight of 539.80 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 146473096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).