[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

C24H21N3O5 — CID 19659295

IUPAC[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21N3O5/c1-2-31-21-11-7-6-10-20(21)26-22(28)23(29)27-25-16-17-12-14-19(15-13-17)32-24(30)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,28)(H,27,29)/b25-16+
InChIKeyDDBTUFLISKGOQR-PCLIKHOPSA-N
MW431.45 g/mol
LogP3.39
Rot. Bonds7

About [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 19659295) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID19659295
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21N3O5/c1-2-31-21-11-7-6-10-20(21)26-22(28)23(29)27-25-16-17-12-14-19(15-13-17)32-24(30)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,28)(H,27,29)/b25-16+
InChIKeyDDBTUFLISKGOQR-PCLIKHOPSA-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-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[2-ethoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984769
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897777
N-(2-ethoxyphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988821
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94832956
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3680853
N-(2-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135554201
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 19659295) is [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is DDBTUFLISKGOQR-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-2-31-21-11-7-6-10-20(21)26-22(28)23(29)27-25-16-17-12-14-19(15-13-17)32-24(30)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,28)(H,27,29)/b25-16+.
What are the key properties of [4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate 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-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19659295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).