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

C18H12Cl2F3NO4 — CID 58497924

IUPAC4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3NO4/c1-8-4-9(2-3-13(8)16(26)27)14-15(25)17(28-24-14,18(21,22)23)10-5-11(19)7-12(20)6-10/h2-7,15,25H,1H3,(H,26,27)
InChIKeyAOZXRZOIXOHEFS-UHFFFAOYSA-N
MW434.20 g/mol
LogP4.55
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 58497924) has the molecular formula C18H12Cl2F3NO4 and a molecular weight of 434.20 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID58497924
Molecular FormulaC18H12Cl2F3NO4
Molecular Weight434.20 g/mol
Exact Mass433.01
IUPAC Name4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3NO4/c1-8-4-9(2-3-13(8)16(26)27)14-15(25)17(28-24-14,18(21,22)23)10-5-11(19)7-12(20)6-10/h2-7,15,25H,1H3,(H,26,27)
InChIKeyAOZXRZOIXOHEFS-UHFFFAOYSA-N
XLogP4.55
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.20
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
methyl (S)-4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate
CID 118988107
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzoic acid
CID 25157378
4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
CID 25157380
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-one
CID 44203764
1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-3-methyl-butan-1-one
CID 53345776
1-[4-[5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4-dimethoxybutan-1-one
CID 58182761
Methyl 2-[(acetyloxy)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazol-3-yl]benzoate
CID 58200068
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-3,4-dihydronaphthalen-1(2H)-one
CID 58200147
Methyl 2-bromomethyl-4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole-3-yl]benzoate
CID 58200176
ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
CID 58338611
4-[5-(3,5-Dichloro-phenyl)-4-fluoro-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid tert-butyl ester
CID 58338613

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 58497924) is 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is AOZXRZOIXOHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO4/c1-8-4-9(2-3-13(8)16(26)27)14-15(25)17(28-24-14,18(21,22)23)10-5-11(19)7-12(20)6-10/h2-7,15,25H,1H3,(H,26,27).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 434.20 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-4-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58497924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).