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

C17H10Cl2F3NO3 — CID 90866235

IUPAC4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=CC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C17H10Cl2F3NO3/c18-12-6-5-11(7-13(12)19)16(17(20,21)22)8-14(23-26-16)9-1-3-10(4-2-9)15(24)25/h1-8,23H,(H,24,25)
InChIKeyOZEQZUODVBNJBC-UHFFFAOYSA-N
MW404.17 g/mol
LogP5.03
Rot. Bonds3

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

4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid (PubChem CID 90866235) has the molecular formula C17H10Cl2F3NO3 and a molecular weight of 404.17 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
PubChem CID90866235
Molecular FormulaC17H10Cl2F3NO3
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Name4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=CC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C17H10Cl2F3NO3/c18-12-6-5-11(7-13(12)19)16(17(20,21)22)8-14(23-26-16)9-1-3-10(4-2-9)15(24)25/h1-8,23H,(H,24,25)
InChIKeyOZEQZUODVBNJBC-UHFFFAOYSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzamide
CID 91337188
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 123343621
[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123962163
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123421478
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-2-methylsulfanylpropan-1-one
CID 123515187
2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
CID 123361859
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine
CID 123869524
[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1,1-dioxothietan-3-yl)methanone
CID 123568235
1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone
CID 123841152
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 123503269

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid (CID 90866235) is 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid is O=C(O)c1ccc(C2=CC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)ON2)cc1.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is OZEQZUODVBNJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO3/c18-12-6-5-11(7-13(12)19)16(17(20,21)22)8-14(23-26-16)9-1-3-10(4-2-9)15(24)25/h1-8,23H,(H,24,25).
What are the key properties of 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid?
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 404.17 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 90866235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).