methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate

C21H15Cl4F3N2O3 — CID 86707797

About methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate

methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate (PubChem CID 86707797) has the molecular formula C21H15Cl4F3N2O3 and a molecular weight of 542.17 g/mol. Its IUPAC name is methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
• PubChem CID: 86707797
• Molecular Formula: C21H15Cl4F3N2O3
• Molecular Weight: 542.17 g/mol
• Exact Mass: 539.98
• IUPAC Name: methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
• SMILES: COC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1
• InChI: InChI=1S/C21H15Cl4F3N2O3/c1-32-19(31)11-8-30(9-11)17-3-2-10(4-13(17)22)16-7-20(33-29-16,21(26,27)28)12-5-14(23)18(25)15(24)6-12/h2-6,11H,7-9H2,1H3
• InChIKey: XNUYUEASZJBXCG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.17
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?

The IUPAC name of methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate (CID 86707797) is methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate.

What is the SMILES notation for methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?

The canonical SMILES for methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1.

What is the InChIKey of methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?

The InChIKey is XNUYUEASZJBXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl4F3N2O3/c1-32-19(31)11-8-30(9-11)17-3-2-10(4-13(17)22)16-7-20(33-29-16,21(26,27)28)12-5-14(23)18(25)15(24)6-12/h2-6,11H,7-9H2,1H3.

What are the key properties of methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?

methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 542.17 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 86707797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).