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

C18H12Cl2F3NO3 — CID 25157380

IUPAC4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H12Cl2F3NO3/c19-13-6-12(7-14(20)8-13)17(18(21,22)23)9-15(24-27-17)5-10-1-3-11(4-2-10)16(25)26/h1-4,6-8H,5,9H2,(H,25,26)
InChIKeyNJRQZEOBVVZISS-UHFFFAOYSA-N
MW418.20 g/mol
LogP5.47
Rot. Bonds4

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

4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid (PubChem CID 25157380) has the molecular formula C18H12Cl2F3NO3 and a molecular weight of 418.20 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
PubChem CID25157380
Molecular FormulaC18H12Cl2F3NO3
Molecular Weight418.20 g/mol
Exact Mass417.01
IUPAC Name4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H12Cl2F3NO3/c19-13-6-12(7-14(20)8-13)17(18(21,22)23)9-15(24-27-17)5-10-1-3-11(4-2-10)16(25)26/h1-4,6-8H,5,9H2,(H,25,26)
InChIKeyNJRQZEOBVVZISS-UHFFFAOYSA-N
XLogP5.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.20
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid (CID 25157380) is 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid?
The InChIKey is NJRQZEOBVVZISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO3/c19-13-6-12(7-14(20)8-13)17(18(21,22)23)9-15(24-27-17)5-10-1-3-11(4-2-10)16(25)26/h1-4,6-8H,5,9H2,(H,25,26).
What are the key properties of 4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid?
4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid has a molecular weight of 418.20 g/mol, XLogP of 5.47, 4 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)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 25157380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).