phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate

C24H21F3N2O6S — CID 87983423

IUPACphenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(C(F)(F)F)ccc2S(=O)(=O)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C24H21F3N2O6S/c1-33-20-10-8-16(21(14-20)34-2)13-23(30)29-28-15-17-12-18(24(25,26)27)9-11-22(17)36(31,32)35-19-6-4-3-5-7-19/h3-12,14-15H,13H2,1-2H3,(H,29,30)/b28-15+
InChIKeyPWKUDUFDHMXIMT-RWPZCVJISA-N
MW522.50 g/mol
LogP4.18
Rot. Bonds9

About phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate

phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate (PubChem CID 87983423) has the molecular formula C24H21F3N2O6S and a molecular weight of 522.50 g/mol. Its IUPAC name is phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namephenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
PubChem CID87983423
Molecular FormulaC24H21F3N2O6S
Molecular Weight522.50 g/mol
Exact Mass522.11
IUPAC Namephenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(C(F)(F)F)ccc2S(=O)(=O)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C24H21F3N2O6S/c1-33-20-10-8-16(21(14-20)34-2)13-23(30)29-28-15-17-12-18(24(25,26)27)9-11-22(17)36(31,32)35-19-6-4-3-5-7-19/h3-12,14-15H,13H2,1-2H3,(H,29,30)/b28-15+
InChIKeyPWKUDUFDHMXIMT-RWPZCVJISA-N
XLogP4.18
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90984017
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983455
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
2-(4-bromonaphthalen-1-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 5457924
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944791
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
2-(4-methoxyphenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6258756
N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 136644816
phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 22185677

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate (CID 87983423) is phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate is COc1ccc(CC(=O)N/N=C/c2cc(C(F)(F)F)ccc2S(=O)(=O)Oc2ccccc2)c(OC)c1.
What is the InChIKey of phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is PWKUDUFDHMXIMT-RWPZCVJISA-N. The full InChI is InChI=1S/C24H21F3N2O6S/c1-33-20-10-8-16(21(14-20)34-2)13-23(30)29-28-15-17-12-18(24(25,26)27)9-11-22(17)36(31,32)35-19-6-4-3-5-7-19/h3-12,14-15H,13H2,1-2H3,(H,29,30)/b28-15+.
What are the key properties of phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 522.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87983423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).