2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid

C21H20N4O6 — CID 5380791

IUPAC2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CCCC(=O)N/N=C\c1ccccc1C(=O)O)NN=Cc1ccccc1C(=O)O
InChIInChI=1S/C21H20N4O6/c26-18(24-22-12-14-6-1-3-8-16(14)20(28)29)10-5-11-19(27)25-23-13-15-7-2-4-9-17(15)21(30)31/h1-4,6-9,12-13H,5,10-11H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/b22-12-,23-13?
InChIKeyKYWOTHLPZRQOGD-RHNVCFKYSA-N
MW424.41 g/mol
LogP1.85
Rot. Bonds10

About 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid

2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 5380791) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID5380791
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CCCC(=O)N/N=C\c1ccccc1C(=O)O)NN=Cc1ccccc1C(=O)O
InChIInChI=1S/C21H20N4O6/c26-18(24-22-12-14-6-1-3-8-16(14)20(28)29)10-5-11-19(27)25-23-13-15-7-2-4-9-17(15)21(30)31/h1-4,6-9,12-13H,5,10-11H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/b22-12-,23-13?
InChIKeyKYWOTHLPZRQOGD-RHNVCFKYSA-N
XLogP1.85
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid with MolForge

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Related Compounds

2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
CID 6892960
2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
CID 6994325
2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid
CID 51047598
2-[(Z)-[[2-(4-aminophenyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 110515207
2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
CID 126147425
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
2-[(Z)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426552
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
2-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208852

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid (CID 5380791) is 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid is O=C(CCCC(=O)N/N=C\c1ccccc1C(=O)O)NN=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KYWOTHLPZRQOGD-RHNVCFKYSA-N. The full InChI is InChI=1S/C21H20N4O6/c26-18(24-22-12-14-6-1-3-8-16(14)20(28)29)10-5-11-19(27)25-23-13-15-7-2-4-9-17(15)21(30)31/h1-4,6-9,12-13H,5,10-11H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/b22-12-,23-13?.
What are the key properties of 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid?
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 424.41 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5380791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).