[3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H11ClF3NO3 — CID 139632570

IUPAC[3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF3NO3/c1-10-15(16(23-26-10)13-7-2-3-8-14(13)19)17(24)25-12-6-4-5-11(9-12)18(20,21)22/h2-9H,1H3
InChIKeyNPUUJKUVZTZILX-UHFFFAOYSA-N
MW381.74 g/mol
LogP5.54
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 139632570) has the molecular formula C18H11ClF3NO3 and a molecular weight of 381.74 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID139632570
Molecular FormulaC18H11ClF3NO3
Molecular Weight381.74 g/mol
Exact Mass381.04
IUPAC Name[3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF3NO3/c1-10-15(16(23-26-10)13-7-2-3-8-14(13)19)17(24)25-12-6-4-5-11(9-12)18(20,21)22/h2-9H,1H3
InChIKeyNPUUJKUVZTZILX-UHFFFAOYSA-N
XLogP5.54
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.74
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Nitro-4-(trifluoromethyl)phenoxy)ethyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate
CID 339720
3-[4-[[3-(4-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455555
3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2775337
Phenyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 729253
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
(4-Butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5051524
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 137635671
3-[4-[[3-(2-Chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 137636575
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 137638176
3-[4-[[3-(4-Chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 137640328
3-[4-[[3-(4-Chlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 137640701
3-[4-[[3-Phenyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 137646995

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 139632570) is [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is NPUUJKUVZTZILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO3/c1-10-15(16(23-26-10)13-7-2-3-8-14(13)19)17(24)25-12-6-4-5-11(9-12)18(20,21)22/h2-9H,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 381.74 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139632570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).