2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid

C25H17Cl3F3N3O3 — CID 150864398

IUPAC2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)=NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C25H17Cl3F3N3O3/c26-17-10-16(11-18(27)12-17)24(25(29,30)31)13-22(34-37-24)15-6-7-19(28)20(9-15)32-33-21(23(35)36)8-14-4-2-1-3-5-14/h1-7,9-12,32H,8,13H2,(H,35,36)
InChIKeyKSTCIZBIGDMOFA-UHFFFAOYSA-N
MW570.78 g/mol
LogP7.32
Rot. Bonds7

About 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid

2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid (PubChem CID 150864398) has the molecular formula C25H17Cl3F3N3O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid
PubChem CID150864398
Molecular FormulaC25H17Cl3F3N3O3
Molecular Weight570.78 g/mol
Exact Mass569.03
IUPAC Name2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)=NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C25H17Cl3F3N3O3/c26-17-10-16(11-18(27)12-17)24(25(29,30)31)13-22(34-37-24)15-6-7-19(28)20(9-15)32-33-21(23(35)36)8-14-4-2-1-3-5-14/h1-7,9-12,32H,8,13H2,(H,35,36)
InChIKeyKSTCIZBIGDMOFA-UHFFFAOYSA-N
XLogP7.32
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid (CID 150864398) is 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)=NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid?
The InChIKey is KSTCIZBIGDMOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3F3N3O3/c26-17-10-16(11-18(27)12-17)24(25(29,30)31)13-22(34-37-24)15-6-7-19(28)20(9-15)32-33-21(23(35)36)8-14-4-2-1-3-5-14/h1-7,9-12,32H,8,13H2,(H,35,36).
What are the key properties of 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid?
2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid has a molecular weight of 570.78 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]hydrazinylidene]-3-phenylpropanoic acid is sourced from PubChem (CID 150864398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).