[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate

C24H20ClF3N2O5S — CID 139990964

IUPAC[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)NN=C(c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H20ClF3N2O5S/c1-2-34-23(31)30-29-22(18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(15-11-17)35-36(32,33)24(26,27)28/h3-15,21H,2H2,1H3,(H,30,31)
InChIKeyGXJNVTSQLRNVDL-UHFFFAOYSA-N
MW540.95 g/mol
LogP5.85
Rot. Bonds8

About [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate

[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate (PubChem CID 139990964) has the molecular formula C24H20ClF3N2O5S and a molecular weight of 540.95 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
PubChem CID139990964
Molecular FormulaC24H20ClF3N2O5S
Molecular Weight540.95 g/mol
Exact Mass540.07
IUPAC Name[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate
SMILESCCOC(=O)NN=C(c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H20ClF3N2O5S/c1-2-34-23(31)30-29-22(18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(15-11-17)35-36(32,33)24(26,27)28/h3-15,21H,2H2,1H3,(H,30,31)
InChIKeyGXJNVTSQLRNVDL-UHFFFAOYSA-N
XLogP5.85
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[1-(4-chlorophenyl)-2-hydroxy-2-phenylethylidene]amino]carbamate
CID 139609028
ethyl N-[(Z)-(2,2-dichloro-1-phenylethylidene)amino]carbamate
CID 11807913
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
butyl 2-[2-[(4-chlorophenyl)-[4-(trifluoromethylsulfonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoacetate
CID 139759334
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
[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
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 4573633
ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate
CID 118675481
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate (CID 139990964) is [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate is CCOC(=O)NN=C(c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GXJNVTSQLRNVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O5S/c1-2-34-23(31)30-29-22(18-6-4-3-5-7-18)21(16-8-12-19(25)13-9-16)17-10-14-20(15-11-17)35-36(32,33)24(26,27)28/h3-15,21H,2H2,1H3,(H,30,31).
What are the key properties of [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate?
[4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 540.95 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chlorophenyl)-2-(ethoxycarbonylhydrazinylidene)-2-phenylethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139990964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).