4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid

C20H17ClF3NO3 — CID 118052673

IUPAC4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid
SMILESCc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)O)c(CC(F)(F)F)c3)=NO2)c1
InChIInChI=1S/C20H17ClF3NO3/c1-11-5-14(8-15(21)6-11)19(2)10-17(25-28-19)12-3-4-16(18(26)27)13(7-12)9-20(22,23)24/h3-8H,9-10H2,1-2H3,(H,26,27)
InChIKeyKOPXJTUZBAPLEB-UHFFFAOYSA-N
MW411.81 g/mol
LogP5.49
Rot. Bonds4

About 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid

4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 118052673) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID118052673
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid
SMILESCc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)O)c(CC(F)(F)F)c3)=NO2)c1
InChIInChI=1S/C20H17ClF3NO3/c1-11-5-14(8-15(21)6-11)19(2)10-17(25-28-19)12-3-4-16(18(26)27)13(7-12)9-20(22,23)24/h3-8H,9-10H2,1-2H3,(H,26,27)
InChIKeyKOPXJTUZBAPLEB-UHFFFAOYSA-N
XLogP5.49
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoyl]imidazolidin-4-one
CID 118052669
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 158222560
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58338620
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 149219857
4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052654
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 147310125
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052613
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(ethylcarbamoyl)-2-methylbenzamide
CID 59363948
[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 59407423
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-ethyl-2-methyl-N-(5-methylpyrimidin-2-yl)benzamide
CID 58182790

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid (CID 118052673) is 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid is Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)O)c(CC(F)(F)F)c3)=NO2)c1.
What is the InChIKey of 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is KOPXJTUZBAPLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-11-5-14(8-15(21)6-11)19(2)10-17(25-28-19)12-3-4-16(18(26)27)13(7-12)9-20(22,23)24/h3-8H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid?
4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 411.81 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 118052673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).