[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate

C26H25N3O6 — CID 3871529

IUPAC[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3)cc2OC)cc1
InChIInChI=1S/C26H25N3O6/c1-3-15-34-21-12-10-19(11-13-21)26(32)35-22-14-9-18(16-23(22)33-2)17-27-29-25(31)24(30)28-20-7-5-4-6-8-20/h4-14,16-17H,3,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyNJXIKKJXTUBSHK-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.79
Rot. Bonds9

About [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate

[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate (PubChem CID 3871529) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
PubChem CID3871529
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3)cc2OC)cc1
InChIInChI=1S/C26H25N3O6/c1-3-15-34-21-12-10-19(11-13-21)26(32)35-22-14-9-18(16-23(22)33-2)17-27-29-25(31)24(30)28-20-7-5-4-6-8-20/h4-14,16-17H,3,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyNJXIKKJXTUBSHK-UHFFFAOYSA-N
XLogP3.79
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.79
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-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637
[2-methoxy-4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6186263
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 5198499
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[4-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6034808
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4061810
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
N-(4-ethylphenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 8989089
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The IUPAC name of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate (CID 3871529) is [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3)cc2OC)cc1.
What is the InChIKey of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
The InChIKey is NJXIKKJXTUBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-3-15-34-21-12-10-19(11-13-21)26(32)35-22-14-9-18(16-23(22)33-2)17-27-29-25(31)24(30)28-20-7-5-4-6-8-20/h4-14,16-17H,3,15H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate?
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate has a molecular weight of 475.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate is sourced from PubChem (CID 3871529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).