[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C24H21N3O5 — CID 3848106

IUPAC[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-2-31-20-14-10-18(11-15-20)24(30)32-21-12-8-17(9-13-21)16-25-27-23(29)22(28)26-19-6-4-3-5-7-19/h3-16H,2H2,1H3,(H,26,28)(H,27,29)
InChIKeyDERCJXQGWGYEFJ-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.39
Rot. Bonds7

About [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3848106) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID3848106
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O5/c1-2-31-20-14-10-18(11-15-20)24(30)32-21-12-8-17(9-13-21)16-25-27-23(29)22(28)26-19-6-4-3-5-7-19/h3-16H,2H2,1H3,(H,26,28)(H,27,29)
InChIKeyDERCJXQGWGYEFJ-UHFFFAOYSA-N
XLogP3.39
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4674193
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659295
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3255877
ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94846532
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 3848106) is [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is DERCJXQGWGYEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-2-31-20-14-10-18(11-15-20)24(30)32-21-12-8-17(9-13-21)16-25-27-23(29)22(28)26-19-6-4-3-5-7-19/h3-16H,2H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 431.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3848106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).