[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C25H21Cl2N3O6 — CID 3265093

IUPAC[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1
InChIInChI=1S/C25H21Cl2N3O6/c1-3-35-18-8-6-17(7-9-18)29-23(31)24(32)30-28-14-15-4-11-21(22(12-15)34-2)36-25(33)19-10-5-16(26)13-20(19)27/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIUIJQFYHZFPTLQ-UHFFFAOYSA-N
MW530.36 g/mol
LogP4.71
Rot. Bonds8

About [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 3265093) has the molecular formula C25H21Cl2N3O6 and a molecular weight of 530.36 g/mol. Its IUPAC name is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID3265093
Molecular FormulaC25H21Cl2N3O6
Molecular Weight530.36 g/mol
Exact Mass529.08
IUPAC Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1
InChIInChI=1S/C25H21Cl2N3O6/c1-3-35-18-8-6-17(7-9-18)29-23(31)24(32)30-28-14-15-4-11-21(22(12-15)34-2)36-25(33)19-10-5-16(26)13-20(19)27/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIUIJQFYHZFPTLQ-UHFFFAOYSA-N
XLogP4.71
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290170
[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3697888
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3846954
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3444524
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4094540
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6034808
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 3265093) is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1.
What is the InChIKey of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is IUIJQFYHZFPTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6/c1-3-35-18-8-6-17(7-9-18)29-23(31)24(32)30-28-14-15-4-11-21(22(12-15)34-2)36-25(33)19-10-5-16(26)13-20(19)27/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 530.36 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3265093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).