[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate

C26H25N3O6 — CID 4110077

IUPAC[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2c(C)cccc2C)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C26H25N3O6/c1-16-8-7-9-17(2)23(16)28-24(30)25(31)29-27-15-18-12-13-21(22(14-18)34-4)35-26(32)19-10-5-6-11-20(19)33-3/h5-15H,1-4H3,(H,28,30)(H,29,31)
InChIKeyZKMCPTJOWBTPIX-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.63
Rot. Bonds7

About [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate

[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 4110077) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
PubChem CID4110077
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2c(C)cccc2C)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C26H25N3O6/c1-16-8-7-9-17(2)23(16)28-24(30)25(31)29-27-15-18-12-13-21(22(14-18)34-4)35-26(32)19-10-5-6-11-20(19)33-3/h5-15H,1-4H3,(H,28,30)(H,29,31)
InChIKeyZKMCPTJOWBTPIX-UHFFFAOYSA-N
XLogP3.63
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.63
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-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4583461
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542
[4-[(E)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19660324
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 3833210
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126264596
[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 5090384
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126277139
N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137034416
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3947539

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 4110077) is [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(C=NNC(=O)C(=O)Nc2c(C)cccc2C)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The InChIKey is ZKMCPTJOWBTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-16-8-7-9-17(2)23(16)28-24(30)25(31)29-27-15-18-12-13-21(22(14-18)34-4)35-26(32)19-10-5-6-11-20(19)33-3/h5-15H,1-4H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate?
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 475.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 4110077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).