N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide

C20H19Cl3F3N3O2 — CID 158058637

About N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide

N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide (PubChem CID 158058637) has the molecular formula C20H19Cl3F3N3O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide.

Molecular Properties

• Compound Name: N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide
• PubChem CID: 158058637
• Molecular Formula: C20H19Cl3F3N3O2
• Molecular Weight: 496.74 g/mol
• Exact Mass: 495.05
• IUPAC Name: N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide
• SMILES: C=C/C(Cl)=C(\C=C\C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)NNC(=O)CCC
• InChI: InChI=1S/C20H19Cl3F3N3O2/c1-3-5-18(30)28-27-17(16(23)4-2)7-6-15-11-19(31-29-15,20(24,25)26)12-8-13(21)10-14(22)9-12/h4,6-10,27H,2-3,5,11H2,1H3,(H,28,30)/b7-6+,17-16-
• InChIKey: FKJJVDVRVNFFNW-NGLZPYLXSA-N
• XLogP: 6.14
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.74
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide?

The IUPAC name of N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide (CID 158058637) is N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide.

What is the SMILES notation for N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide?

The canonical SMILES for N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide is C=C/C(Cl)=C(\C=C\C1=NOC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)C1)NNC(=O)CCC.

What is the InChIKey of N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide?

The InChIKey is FKJJVDVRVNFFNW-NGLZPYLXSA-N. The full InChI is InChI=1S/C20H19Cl3F3N3O2/c1-3-5-18(30)28-27-17(16(23)4-2)7-6-15-11-19(31-29-15,20(24,25)26)12-8-13(21)10-14(22)9-12/h4,6-10,27H,2-3,5,11H2,1H3,(H,28,30)/b7-6+,17-16-.

What are the key properties of N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide?

N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide has a molecular weight of 496.74 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1E,3Z)-4-chloro-1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]hexa-1,3,5-trien-3-yl]butanehydrazide is sourced from PubChem (CID 158058637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).