5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid

C18H11Cl3F3NO3 — CID 87554096

IUPAC5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(Cl)cc1C(=O)O
InChIInChI=1S/C18H11Cl3F3NO3/c1-8-2-13(14(21)6-12(8)16(26)27)15-7-17(28-25-15,18(22,23)24)9-3-10(19)5-11(20)4-9/h2-6H,7H2,1H3,(H,26,27)
InChIKeyVKAXYHJSEAIEBN-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.24
Rot. Bonds3

About 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid

5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 87554096) has the molecular formula C18H11Cl3F3NO3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID87554096
Molecular FormulaC18H11Cl3F3NO3
Molecular Weight452.64 g/mol
Exact Mass450.98
IUPAC Name5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(Cl)cc1C(=O)O
InChIInChI=1S/C18H11Cl3F3NO3/c1-8-2-13(14(21)6-12(8)16(26)27)15-7-17(28-25-15,18(22,23)24)9-3-10(19)5-11(20)4-9/h2-6H,7H2,1H3,(H,26,27)
InChIKeyVKAXYHJSEAIEBN-UHFFFAOYSA-N
XLogP6.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodo-6-methylbenzoic acid
CID 151846670
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 67246928
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
2-chloro-5-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-methylamino]benzoic acid
CID 164873436
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid
CID 172679642
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 87554096) is 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is VKAXYHJSEAIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F3NO3/c1-8-2-13(14(21)6-12(8)16(26)27)15-7-17(28-25-15,18(22,23)24)9-3-10(19)5-11(20)4-9/h2-6H,7H2,1H3,(H,26,27).
What are the key properties of 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 452.64 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 87554096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).