[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C24H20ClN3O5 — CID 5086580

IUPAC[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H20ClN3O5/c1-2-32-21-14-16(12-13-20(21)33-24(31)17-8-4-3-5-9-17)15-26-28-23(30)22(29)27-19-11-7-6-10-18(19)25/h3-15H,2H2,1H3,(H,27,29)(H,28,30)
InChIKeyQOKUSLZPIDUTRT-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.05
Rot. Bonds7

About [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 5086580) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
PubChem CID5086580
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H20ClN3O5/c1-2-32-21-14-16(12-13-20(21)33-24(31)17-8-4-3-5-9-17)15-26-28-23(30)22(29)27-19-11-7-6-10-18(19)25/h3-15H,2H2,1H3,(H,27,29)(H,28,30)
InChIKeyQOKUSLZPIDUTRT-UHFFFAOYSA-N
XLogP4.05
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 4225711
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659295
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4988775
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 5086580) is [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The InChIKey is QOKUSLZPIDUTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-2-32-21-14-16(12-13-20(21)33-24(31)17-8-4-3-5-9-17)15-26-28-23(30)22(29)27-19-11-7-6-10-18(19)25/h3-15H,2H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 465.89 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 5086580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).