[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H18ClN3O4 — CID 19659564

IUPAC[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NCc1ccccc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClN3O4/c24-19-10-8-18(9-11-19)23(30)31-20-12-6-17(7-13-20)15-26-27-22(29)21(28)25-14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,25,28)(H,27,29)/b26-15+
InChIKeyNGOHHRZVJADCJU-CVKSISIWSA-N
MW435.87 g/mol
LogP3.33
Rot. Bonds6

About [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 19659564) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID19659564
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NCc1ccccc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClN3O4/c24-19-10-8-18(9-11-19)23(30)31-20-12-6-17(7-13-20)15-26-27-22(29)21(28)25-14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,25,28)(H,27,29)/b26-15+
InChIKeyNGOHHRZVJADCJU-CVKSISIWSA-N
XLogP3.33
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.33
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

[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3965877
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
N'-(benzylideneamino)-N-[(4-chlorophenyl)methyl]oxamide
CID 2244358
[4-[(3-phenylpropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3536655
N-benzyl-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174356
4-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 7034323
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
N-[(4-chlorophenyl)methyl]-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989345
N-benzyl-N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832350
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060935
N-benzyl-N'-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3488910

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 19659564) is [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(NCc1ccccc1)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is NGOHHRZVJADCJU-CVKSISIWSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c24-19-10-8-18(9-11-19)23(30)31-20-12-6-17(7-13-20)15-26-27-22(29)21(28)25-14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,25,28)(H,27,29)/b26-15+.
What are the key properties of [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 435.87 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19659564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).