[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H16Cl3N3O4 — CID 45054768

IUPAC[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H16Cl3N3O4/c24-15-8-9-18(20(26)11-15)23(32)33-16-5-3-4-14(10-16)12-28-29-21(30)13-27-22(31)17-6-1-2-7-19(17)25/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+
InChIKeyLIVYIDWUTWPADE-KVSWJAHQSA-N
MW504.76 g/mol
LogP4.75
Rot. Bonds7

About [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 45054768) has the molecular formula C23H16Cl3N3O4 and a molecular weight of 504.76 g/mol. Its IUPAC name is [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID45054768
Molecular FormulaC23H16Cl3N3O4
Molecular Weight504.76 g/mol
Exact Mass503.02
IUPAC Name[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H16Cl3N3O4/c24-15-8-9-18(20(26)11-15)23(32)33-16-5-3-4-14(10-16)12-28-29-21(30)13-27-22(31)17-6-1-2-7-19(17)25/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+
InChIKeyLIVYIDWUTWPADE-KVSWJAHQSA-N
XLogP4.75
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.76
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
N-[2-(2-benzylidenehydrazinyl)-2-oxoethyl]-2,4-dichlorobenzamide
CID 5031566
2-chloro-N-[2-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4605421
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[3-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4559492
2,4-dichloro-N-[2-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4131259
[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054818
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[3-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060284
2-chloro-N-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3436111
[3-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3785640

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 45054768) is [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is LIVYIDWUTWPADE-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H16Cl3N3O4/c24-15-8-9-18(20(26)11-15)23(32)33-16-5-3-4-14(10-16)12-28-29-21(30)13-27-22(31)17-6-1-2-7-19(17)25/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+.
What are the key properties of [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 504.76 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 45054768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).