2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

C20H21N3O6 — CID 8897777

IUPAC2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C20H21N3O6/c1-3-28-16-10-9-13(11-14(16)20(26)27)12-21-23-19(25)18(24)22-15-7-5-6-8-17(15)29-4-2/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b21-12-
InChIKeyNZHMRBLSWXVWAY-MTJSOVHGSA-N
MW399.40 g/mol
LogP2.27
Rot. Bonds8

About 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 8897777) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID8897777
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC)c(C(=O)O)c1
InChIInChI=1S/C20H21N3O6/c1-3-28-16-10-9-13(11-14(16)20(26)27)12-21-23-19(25)18(24)22-15-7-5-6-8-17(15)29-4-2/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b21-12-
InChIKeyNZHMRBLSWXVWAY-MTJSOVHGSA-N
XLogP2.27
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-ethoxy-5-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897566
N-(2-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135554201
5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid
CID 8897558
2-ethoxy-5-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897787
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 8931569
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
[4-[(E)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659295
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 8901090
N'-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94833552
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135756956
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8931693
N-(2-ethoxyphenyl)-N'-[(Z)-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126253651

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (CID 8897777) is 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC)c(C(=O)O)c1.
What is the InChIKey of 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is NZHMRBLSWXVWAY-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-3-28-16-10-9-13(11-14(16)20(26)27)12-21-23-19(25)18(24)22-15-7-5-6-8-17(15)29-4-2/h5-12H,3-4H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b21-12-.
What are the key properties of 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 8897777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).