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

C17H15N3O4 — CID 3825243

IUPAC4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(NC(=O)C(=O)NN=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O4/c1-11-2-8-14(9-3-11)19-15(21)16(22)20-18-10-12-4-6-13(7-5-12)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyHVZAYCOGQYUDRB-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.78
Rot. Bonds4

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

4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 3825243) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID3825243
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(NC(=O)C(=O)NN=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N3O4/c1-11-2-8-14(9-3-11)19-15(21)16(22)20-18-10-12-4-6-13(7-5-12)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyHVZAYCOGQYUDRB-UHFFFAOYSA-N
XLogP1.78
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]benzoic acid
CID 6896328
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
N'-[(Z)-(3,4-difluorophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9180073
4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6042050
N-(4-butylphenyl)-N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6068276
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8896208
N-(4-methylphenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3695690
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
N'-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179776
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 2248354
N-(4-methylphenyl)-N'-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]oxamide
CID 9155826

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (CID 3825243) is 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(NC(=O)C(=O)NN=Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is HVZAYCOGQYUDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-11-2-8-14(9-3-11)19-15(21)16(22)20-18-10-12-4-6-13(7-5-12)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 3825243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).