1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone

C21H19Cl3N2O2 — CID 58079803

IUPAC1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(C3=NOC(C)(c4cc(Cl)c(Cl)c(Cl)c4)C3)cc2)C1
InChIInChI=1S/C21H19Cl3N2O2/c1-12(27)26-10-15(11-26)13-3-5-14(6-4-13)19-9-21(2,28-25-19)16-7-17(22)20(24)18(23)8-16/h3-8,15H,9-11H2,1-2H3
InChIKeyDSEFVHRORCFZRI-UHFFFAOYSA-N
MW437.75 g/mol
LogP5.63
Rot. Bonds3

About 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone

1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone (PubChem CID 58079803) has the molecular formula C21H19Cl3N2O2 and a molecular weight of 437.75 g/mol. Its IUPAC name is 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
PubChem CID58079803
Molecular FormulaC21H19Cl3N2O2
Molecular Weight437.75 g/mol
Exact Mass436.05
IUPAC Name1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(C3=NOC(C)(c4cc(Cl)c(Cl)c(Cl)c4)C3)cc2)C1
InChIInChI=1S/C21H19Cl3N2O2/c1-12(27)26-10-15(11-26)13-3-5-14(6-4-13)19-9-21(2,28-25-19)16-7-17(22)20(24)18(23)8-16/h3-8,15H,9-11H2,1-2H3
InChIKeyDSEFVHRORCFZRI-UHFFFAOYSA-N
XLogP5.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone (CID 58079803) is 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2ccc(C3=NOC(C)(c4cc(Cl)c(Cl)c(Cl)c4)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?
The InChIKey is DSEFVHRORCFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O2/c1-12(27)26-10-15(11-26)13-3-5-14(6-4-13)19-9-21(2,28-25-19)16-7-17(22)20(24)18(23)8-16/h3-8,15H,9-11H2,1-2H3.
What are the key properties of 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone?
1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone has a molecular weight of 437.75 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 58079803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).