[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C22H14Cl3N3O4 — CID 51060935

IUPAC[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H14Cl3N3O4/c23-15-5-3-14(4-6-15)22(31)32-17-8-1-13(2-9-17)12-26-28-21(30)20(29)27-16-7-10-18(24)19(25)11-16/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKeyACQBHEVSFMNHEM-RPPGKUMJSA-N
MW490.73 g/mol
LogP4.95
Rot. Bonds5

About [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 51060935) has the molecular formula C22H14Cl3N3O4 and a molecular weight of 490.73 g/mol. Its IUPAC name is [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID51060935
Molecular FormulaC22H14Cl3N3O4
Molecular Weight490.73 g/mol
Exact Mass489.00
IUPAC Name[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H14Cl3N3O4/c23-15-5-3-14(4-6-15)22(31)32-17-8-1-13(2-9-17)12-26-28-21(30)20(29)27-16-7-10-18(24)19(25)11-16/h1-12H,(H,27,29)(H,28,30)/b26-12+
InChIKeyACQBHEVSFMNHEM-RPPGKUMJSA-N
XLogP4.95
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.95
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-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4687974
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
N'-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 3856543
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6296161
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
N-(3-chloro-4-fluorophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 19658573
N-(3,4-dichlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]oxamide
CID 2063705

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 51060935) is [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is ACQBHEVSFMNHEM-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H14Cl3N3O4/c23-15-5-3-14(4-6-15)22(31)32-17-8-1-13(2-9-17)12-26-28-21(30)20(29)27-16-7-10-18(24)19(25)11-16/h1-12H,(H,27,29)(H,28,30)/b26-12+.
What are the key properties of [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 490.73 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 51060935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).