2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid

C21H19N3O4 — CID 136961355

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O4/c1-13-3-4-14(2)24(13)19-11-16(7-10-18(19)21(27)28)20(26)23-22-12-15-5-8-17(25)9-6-15/h3-12,25H,1-2H3,(H,23,26)(H,27,28)/b22-12+
InChIKeyDYKHSLIJNWFBJS-WSDLNYQXSA-N
MW377.40 g/mol
LogP3.26
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 136961355) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
PubChem CID136961355
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O4/c1-13-3-4-14(2)24(13)19-11-16(7-10-18(19)21(27)28)20(26)23-22-12-15-5-8-17(25)9-6-15/h3-12,25H,1-2H3,(H,23,26)(H,27,28)/b22-12+
InChIKeyDYKHSLIJNWFBJS-WSDLNYQXSA-N
XLogP3.26
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid
CID 90154663
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
N''-[(E)-(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2,5-dimethyl-1-phenyl-3-pyrrolecarbohydrazide
CID 135520062
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 6905172
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
CID 90117871
4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90118153
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid
CID 90154517
4-[[(Z)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154667
2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid
CID 90154668
2-(2,5-Dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid
CID 90154754
4-[[(4-Carboxyphenyl)methylamino]methyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154923
4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid
CID 118447815

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid (CID 136961355) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is DYKHSLIJNWFBJS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-3-4-14(2)24(13)19-11-16(7-10-18(19)21(27)28)20(26)23-22-12-15-5-8-17(25)9-6-15/h3-12,25H,1-2H3,(H,23,26)(H,27,28)/b22-12+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 136961355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).