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

C19H14Cl2F3NO3 — CID 53371506

IUPAC4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1C(=O)O
InChIInChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27)16-9-18(19(22,23)24,28-25(16)2)12-6-13(20)8-14(21)7-12/h3-9H,1-2H3,(H,26,27)
InChIKeyMYJJUBXKXLZNIX-UHFFFAOYSA-N
MW432.23 g/mol
LogP5.68
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 53371506) has the molecular formula C19H14Cl2F3NO3 and a molecular weight of 432.23 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID53371506
Molecular FormulaC19H14Cl2F3NO3
Molecular Weight432.23 g/mol
Exact Mass431.03
IUPAC Name4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1C(=O)O
InChIInChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27)16-9-18(19(22,23)24,28-25(16)2)12-6-13(20)8-14(21)7-12/h3-9H,1-2H3,(H,26,27)
InChIKeyMYJJUBXKXLZNIX-UHFFFAOYSA-N
XLogP5.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.23
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid ethyl ester
CID 53371507
Methyl 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)-1,2-oxazole-2-carboxylate
CID 53371508
{4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-methanol
CID 53371509
N-butyl-4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzamide
CID 53373073
4-[5-(3,5-Dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338624
4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58498031
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-isoxazolidin-3-yl]-2-methyl-benzoic acid tert-butyl ester
CID 66664799
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-isoxazolidin-3-yl]-2-methyl-benzoic acid
CID 66665000
4-[2-Amino-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-yl]benzoic acid
CID 66783841
4-[5-(3,5-Dichloro-phenyl)-4-ethylidene-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 67004102
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[(dimethylamino)methyl]benzoic acid
CID 67163972

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 53371506) is 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2C)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is MYJJUBXKXLZNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO3/c1-10-5-11(3-4-15(10)17(26)27)16-9-18(19(22,23)24,28-25(16)2)12-6-13(20)8-14(21)7-12/h3-9H,1-2H3,(H,26,27).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 432.23 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 53371506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).