[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

C25H20Cl3N3O5 — CID 6019671

IUPAC[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl3N3O5/c1-3-35-22-11-15(7-10-21(22)36-25(34)17-9-8-16(26)12-19(17)28)13-29-31-24(33)23(32)30-20-6-4-5-18(27)14(20)2/h4-13H,3H2,1-2H3,(H,30,32)(H,31,33)/b29-13-
InChIKeyRVPWNZZKKRLUHR-DBFSUHOCSA-N
MW548.81 g/mol
LogP5.66
Rot. Bonds7

About [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 6019671) has the molecular formula C25H20Cl3N3O5 and a molecular weight of 548.81 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
PubChem CID6019671
Molecular FormulaC25H20Cl3N3O5
Molecular Weight548.81 g/mol
Exact Mass547.05
IUPAC Name[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl3N3O5/c1-3-35-22-11-15(7-10-21(22)36-25(34)17-9-8-16(26)12-19(17)28)13-29-31-24(33)23(32)30-20-6-4-5-18(27)14(20)2/h4-13H,3H2,1-2H3,(H,30,32)(H,31,33)/b29-13-
InChIKeyRVPWNZZKKRLUHR-DBFSUHOCSA-N
XLogP5.66
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 55.66
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

[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3697888
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6164888
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3528180
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3860016
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3265093
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (CID 6019671) is [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is RVPWNZZKKRLUHR-DBFSUHOCSA-N. The full InChI is InChI=1S/C25H20Cl3N3O5/c1-3-35-22-11-15(7-10-21(22)36-25(34)17-9-8-16(26)12-19(17)28)13-29-31-24(33)23(32)30-20-6-4-5-18(27)14(20)2/h4-13H,3H2,1-2H3,(H,30,32)(H,31,33)/b29-13-.
What are the key properties of [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 548.81 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 6019671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).