4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid

C20H20N4O5 — CID 10000807

IUPAC4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid
SMILESCC(C)CC(=O)C(/N=N/c1ccc(C(=O)O)cc1)=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N4O5/c1-12(2)11-17(25)18(23-21-15-7-3-13(4-8-15)19(26)27)24-22-16-9-5-14(6-10-16)20(28)29/h3-10,12,21H,11H2,1-2H3,(H,26,27)(H,28,29)/b23-18+,24-22+
InChIKeyWGTFPVOXOGBAMU-MAMLLYSWSA-N
MW396.40 g/mol
LogP4.21
Rot. Bonds8

About 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid (PubChem CID 10000807) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid
PubChem CID10000807
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid
SMILESCC(C)CC(=O)C(/N=N/c1ccc(C(=O)O)cc1)=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N4O5/c1-12(2)11-17(25)18(23-21-15-7-3-13(4-8-15)19(26)27)24-22-16-9-5-14(6-10-16)20(28)29/h3-10,12,21H,11H2,1-2H3,(H,26,27)(H,28,29)/b23-18+,24-22+
InChIKeyWGTFPVOXOGBAMU-MAMLLYSWSA-N
XLogP4.21
TPSA140.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
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CID 18965760
4-[(2Z)-2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]benzoic acid
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CID 54746218

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid (CID 10000807) is 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid is CC(C)CC(=O)C(/N=N/c1ccc(C(=O)O)cc1)=N\Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid?
The InChIKey is WGTFPVOXOGBAMU-MAMLLYSWSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-12(2)11-17(25)18(23-21-15-7-3-13(4-8-15)19(26)27)24-22-16-9-5-14(6-10-16)20(28)29/h3-10,12,21H,11H2,1-2H3,(H,26,27)(H,28,29)/b23-18+,24-22+.
What are the key properties of 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 10000807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).