[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

C25H21Cl2N3O6 — CID 3451481

IUPAC[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H21Cl2N3O6/c1-3-35-22-12-15(4-11-21(22)36-25(33)16-5-8-18(34-2)9-6-16)14-28-30-24(32)23(31)29-17-7-10-19(26)20(27)13-17/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyVTTQWJVPSDZLGM-UHFFFAOYSA-N
MW530.36 g/mol
LogP4.71
Rot. Bonds8

About [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (PubChem CID 3451481) has the molecular formula C25H21Cl2N3O6 and a molecular weight of 530.36 g/mol. Its IUPAC name is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
PubChem CID3451481
Molecular FormulaC25H21Cl2N3O6
Molecular Weight530.36 g/mol
Exact Mass529.08
IUPAC Name[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H21Cl2N3O6/c1-3-35-22-12-15(4-11-21(22)36-25(33)16-5-8-18(34-2)9-6-16)14-28-30-24(32)23(31)29-17-7-10-19(26)20(27)13-17/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyVTTQWJVPSDZLGM-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'}

Analyze [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate with MolForge

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Related Compounds

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4687974
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3789851
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate (CID 3451481) is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
The InChIKey is VTTQWJVPSDZLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6/c1-3-35-22-12-15(4-11-21(22)36-25(33)16-5-8-18(34-2)9-6-16)14-28-30-24(32)23(31)29-17-7-10-19(26)20(27)13-17/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate?
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate 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-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 3451481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).