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

C20H13Cl4F3N2O3 — CID 86707798

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

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 86707798) has the molecular formula C20H13Cl4F3N2O3 and a molecular weight of 528.14 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid
• PubChem CID: 86707798
• Molecular Formula: C20H13Cl4F3N2O3
• Molecular Weight: 528.14 g/mol
• Exact Mass: 525.96
• IUPAC Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1
• InChI: InChI=1S/C20H13Cl4F3N2O3/c21-12-3-9(1-2-16(12)29-7-10(8-29)18(30)31)15-6-19(32-28-15,20(25,26)27)11-4-13(22)17(24)14(23)5-11/h1-5,10H,6-8H2,(H,30,31)
• InChIKey: OWBKCQKCDGRVDG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.14
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid (CID 86707798) is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid.

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

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

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

The InChIKey is OWBKCQKCDGRVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl4F3N2O3/c21-12-3-9(1-2-16(12)29-7-10(8-29)18(30)31)15-6-19(32-28-15,20(25,26)27)11-4-13(22)17(24)14(23)5-11/h1-5,10H,6-8H2,(H,30,31).

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

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 528.14 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 86707798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).