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

C18H11Cl2F4NO3 — CID 58338625

IUPAC4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2F)ccc1C(=O)O
InChIInChI=1S/C18H11Cl2F4NO3/c1-8-4-9(2-3-13(8)16(26)27)14-15(21)17(28-25-14,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7,15H,1H3,(H,26,27)
InChIKeyJJZJYFDKHOVLTI-UHFFFAOYSA-N
MW436.19 g/mol
LogP5.53
Rot. Bonds3

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

4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 58338625) has the molecular formula C18H11Cl2F4NO3 and a molecular weight of 436.19 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID58338625
Molecular FormulaC18H11Cl2F4NO3
Molecular Weight436.19 g/mol
Exact Mass435.01
IUPAC Name4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2F)ccc1C(=O)O
InChIInChI=1S/C18H11Cl2F4NO3/c1-8-4-9(2-3-13(8)16(26)27)14-15(21)17(28-25-14,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7,15H,1H3,(H,26,27)
InChIKeyJJZJYFDKHOVLTI-UHFFFAOYSA-N
XLogP5.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.19
LogP ≤ 55.53
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)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 58338625) is 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2F)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is JJZJYFDKHOVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4NO3/c1-8-4-9(2-3-13(8)16(26)27)14-15(21)17(28-25-14,18(22,23)24)10-5-11(19)7-12(20)6-10/h2-7,15H,1H3,(H,26,27).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 436.19 g/mol, XLogP of 5.53, 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)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58338625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).