4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

C17H15N3O5 — CID 6896328

IUPAC4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O5/c1-25-14-8-6-13(7-9-14)19-15(21)16(22)20-18-10-11-2-4-12(5-3-11)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/b18-10+
InChIKeyNWDLDEHUDHCJBV-VCHYOVAHSA-N
MW341.32 g/mol
LogP1.48
Rot. Bonds5

About 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6896328) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6896328
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O5/c1-25-14-8-6-13(7-9-14)19-15(21)16(22)20-18-10-11-2-4-12(5-3-11)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/b18-10+
InChIKeyNWDLDEHUDHCJBV-VCHYOVAHSA-N
XLogP1.48
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 135583538
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900317
4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 2248354
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
2-ethoxy-5-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897787
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 19660610
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 2590460

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (CID 6896328) is 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is NWDLDEHUDHCJBV-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-25-14-8-6-13(7-9-14)19-15(21)16(22)20-18-10-11-2-4-12(5-3-11)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/b18-10+.
What are the key properties of 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 341.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6896328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).