butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate

C20H18ClF3N2O6S — CID 139759334

IUPACbutyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
SMILESCCCCOC(=O)C(=O)NN=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O6S/c1-2-3-12-31-19(28)18(27)26-25-17(13-4-8-15(21)9-5-13)14-6-10-16(11-7-14)32-33(29,30)20(22,23)24/h4-11H,2-3,12H2,1H3,(H,26,27)
InChIKeySLWKDFGAFQQYCS-UHFFFAOYSA-N
MW506.89 g/mol
LogP3.78
Rot. Bonds8

About butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate

butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate (PubChem CID 139759334) has the molecular formula C20H18ClF3N2O6S and a molecular weight of 506.89 g/mol. Its IUPAC name is butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate.

Molecular Properties

Compound Namebutyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
PubChem CID139759334
Molecular FormulaC20H18ClF3N2O6S
Molecular Weight506.89 g/mol
Exact Mass506.05
IUPAC Namebutyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
SMILESCCCCOC(=O)C(=O)NN=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O6S/c1-2-3-12-31-19(28)18(27)26-25-17(13-4-8-15(21)9-5-13)14-6-10-16(11-7-14)32-33(29,30)20(22,23)24/h4-11H,2-3,12H2,1H3,(H,26,27)
InChIKeySLWKDFGAFQQYCS-UHFFFAOYSA-N
XLogP3.78
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.89
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-C-(4-chlorophenyl)-N-[[2-(ethylamino)-2-oxoacetyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate;[4-[(E)-C-(4-chlorophenyl)-N-(2-oxopropanoylamino)carbonimidoyl]phenyl] trifluoromethanesulfonate;ethanamine
CID 172963008
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 57235019
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[4-[N-[acetyl(ethoxymethyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 54107050
[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
CID 139990964
butyl 2-(2-benzhydrylidenehydrazinyl)-5,5-dimethyl-4-oxohex-2-enoate
CID 146037847
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate?
The IUPAC name of butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate (CID 139759334) is butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate.
What is the SMILES notation for butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate?
The canonical SMILES for butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate is CCCCOC(=O)C(=O)NN=C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate?
The InChIKey is SLWKDFGAFQQYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O6S/c1-2-3-12-31-19(28)18(27)26-25-17(13-4-8-15(21)9-5-13)14-6-10-16(11-7-14)32-33(29,30)20(22,23)24/h4-11H,2-3,12H2,1H3,(H,26,27).
What are the key properties of butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate?
butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate has a molecular weight of 506.89 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate is sourced from PubChem (CID 139759334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).