[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C24H21N3O6 — CID 4586423

IUPAC[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2C=NNC(=O)C(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C24H21N3O6/c1-31-18-10-7-9-16(14-18)24(30)33-20-12-5-3-8-17(20)15-25-27-23(29)22(28)26-19-11-4-6-13-21(19)32-2/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyQIZMEUIGFSBDNB-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.01
Rot. Bonds7

About [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 4586423) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID4586423
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2C=NNC(=O)C(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C24H21N3O6/c1-31-18-10-7-9-16(14-18)24(30)33-20-12-5-3-8-17(20)15-25-27-23(29)22(28)26-19-11-4-6-13-21(19)32-2/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyQIZMEUIGFSBDNB-UHFFFAOYSA-N
XLogP3.01
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.01
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

[2-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4097236
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
N-(2,4-dimethoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4133149
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
N'-[(Z)-[2-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126175158
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5014204
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 4586423) is [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2C=NNC(=O)C(=O)Nc2ccccc2OC)c1.
What is the InChIKey of [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is QIZMEUIGFSBDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-31-18-10-7-9-16(14-18)24(30)33-20-12-5-3-8-17(20)15-25-27-23(29)22(28)26-19-11-4-6-13-21(19)32-2/h3-15H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 447.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 4586423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).