[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C23H15ClF3N3O4 — CID 19658254

IUPAC[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESO=C(N/N=C/c1cccc(OC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15ClF3N3O4/c24-17-5-2-4-15(12-17)22(33)34-19-6-1-3-14(11-19)13-28-30-21(32)20(31)29-18-9-7-16(8-10-18)23(25,26)27/h1-13H,(H,29,31)(H,30,32)/b28-13+
InChIKeyKWCGNUYSDFVFCB-XODNFHPESA-N
MW489.84 g/mol
LogP4.67
Rot. Bonds5

About [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 19658254) has the molecular formula C23H15ClF3N3O4 and a molecular weight of 489.84 g/mol. Its IUPAC name is [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID19658254
Molecular FormulaC23H15ClF3N3O4
Molecular Weight489.84 g/mol
Exact Mass489.07
IUPAC Name[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESO=C(N/N=C/c1cccc(OC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15ClF3N3O4/c24-17-5-2-4-15(12-17)22(33)34-19-6-1-3-14(11-19)13-28-30-21(32)20(31)29-18-9-7-16(8-10-18)23(25,26)27/h1-13H,(H,29,31)(H,30,32)/b28-13+
InChIKeyKWCGNUYSDFVFCB-XODNFHPESA-N
XLogP4.67
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3650298
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5190815
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4166909
[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4694693
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4106194
[4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6074338
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3456548
[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5011685
N-(3-chlorophenyl)-N'-[(Z)-(3-hydroxyphenyl)methylideneamino]oxamide
CID 94848465

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 19658254) is [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is O=C(N/N=C/c1cccc(OC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is KWCGNUYSDFVFCB-XODNFHPESA-N. The full InChI is InChI=1S/C23H15ClF3N3O4/c24-17-5-2-4-15(12-17)22(33)34-19-6-1-3-14(11-19)13-28-30-21(32)20(31)29-18-9-7-16(8-10-18)23(25,26)27/h1-13H,(H,29,31)(H,30,32)/b28-13+.
What are the key properties of [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 489.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 19658254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).