5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid

C18H9ClF4N2O4 — CID 135546137

IUPAC5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O
InChIInChI=1S/C18H9ClF4N2O4/c19-9-2-4-13(10(6-9)16(26)27)24-7-14-17(28)29-15(25-14)8-1-3-11(12(20)5-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+
InChIKeyZJBPGCFRAKGMSZ-HCBMXOAHSA-N
MW428.73 g/mol
LogP5.31
Rot. Bonds4

About 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid

5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid (PubChem CID 135546137) has the molecular formula C18H9ClF4N2O4 and a molecular weight of 428.73 g/mol. Its IUPAC name is 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
PubChem CID135546137
Molecular FormulaC18H9ClF4N2O4
Molecular Weight428.73 g/mol
Exact Mass428.02
IUPAC Name5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O
InChIInChI=1S/C18H9ClF4N2O4/c19-9-2-4-13(10(6-9)16(26)27)24-7-14-17(28)29-15(25-14)8-1-3-11(12(20)5-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+
InChIKeyZJBPGCFRAKGMSZ-HCBMXOAHSA-N
XLogP5.31
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid (CID 135546137) is 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid is O=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O.
What is the InChIKey of 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is ZJBPGCFRAKGMSZ-HCBMXOAHSA-N. The full InChI is InChI=1S/C18H9ClF4N2O4/c19-9-2-4-13(10(6-9)16(26)27)24-7-14-17(28)29-15(25-14)8-1-3-11(12(20)5-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+.
What are the key properties of 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid?
5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 428.73 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 135546137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).