4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid

C21H19N3O4 — CID 135678437

IUPAC4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESCOC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-13-18(21(27)28-2)19(14-6-4-3-5-7-14)17(23-13)12-22-24-16-10-8-15(9-11-16)20(25)26/h3-12,23-24H,1-2H3,(H,25,26)/b22-12+
InChIKeyHMTNPKKLAAZMCD-WSDLNYQXSA-N
MW377.40 g/mol
LogP3.92
Rot. Bonds6

About 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 135678437) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID135678437
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESCOC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-13-18(21(27)28-2)19(14-6-4-3-5-7-14)17(23-13)12-22-24-16-10-8-15(9-11-16)20(25)26/h3-12,23-24H,1-2H3,(H,25,26)/b22-12+
InChIKeyHMTNPKKLAAZMCD-WSDLNYQXSA-N
XLogP3.92
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 4918762
4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135648299
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
4-[(2Z)-2-[(2-methoxycarbonylphenyl)methylidene]hydrazinyl]benzoic acid
CID 8971364
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199
4-[2-[[4-(2-methylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841204
methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate
CID 14913992
4-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789686

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid (CID 135678437) is 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is COC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is HMTNPKKLAAZMCD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-18(21(27)28-2)19(14-6-4-3-5-7-14)17(23-13)12-22-24-16-10-8-15(9-11-16)20(25)26/h3-12,23-24H,1-2H3,(H,25,26)/b22-12+.
What are the key properties of 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135678437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).