N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide

C22H21Cl2F3N2O2 — CID 58338607

IUPACN-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide
SMILESCCCCNC(=O)c1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1C
InChIInChI=1S/C22H21Cl2F3N2O2/c1-3-4-7-28-21(30)18-6-5-14(8-13(18)2)20(29-31)12-19(22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-12,31H,3-4,7H2,1-2H3,(H,28,30)/b19-12-,29-20-
InChIKeyBDOHVYAQZSLBDA-VZKAEIKCSA-N
MW473.32 g/mol
LogP6.66
Rot. Bonds7

About N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide

N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide (PubChem CID 58338607) has the molecular formula C22H21Cl2F3N2O2 and a molecular weight of 473.32 g/mol. Its IUPAC name is N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide
PubChem CID58338607
Molecular FormulaC22H21Cl2F3N2O2
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC NameN-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide
SMILESCCCCNC(=O)c1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1C
InChIInChI=1S/C22H21Cl2F3N2O2/c1-3-4-7-28-21(30)18-6-5-14(8-13(18)2)20(29-31)12-19(22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-12,31H,3-4,7H2,1-2H3,(H,28,30)/b19-12-,29-20-
InChIKeyBDOHVYAQZSLBDA-VZKAEIKCSA-N
XLogP6.66
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide?
The IUPAC name of N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide (CID 58338607) is N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide.
What is the SMILES notation for N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide?
The canonical SMILES for N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide is CCCCNC(=O)c1ccc(C(/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)cc1C.
What is the InChIKey of N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide?
The InChIKey is BDOHVYAQZSLBDA-VZKAEIKCSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O2/c1-3-4-7-28-21(30)18-6-5-14(8-13(18)2)20(29-31)12-19(22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-12,31H,3-4,7H2,1-2H3,(H,28,30)/b19-12-,29-20-.
What are the key properties of N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide?
N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide has a molecular weight of 473.32 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzamide is sourced from PubChem (CID 58338607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).