4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H19N3O5 — CID 90118153

IUPAC4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C22H19N3O5/c1-13-6-7-14(2)25(13)19-11-16(8-9-18(19)22(29)30)20(26)24-23-12-15-4-3-5-17(10-15)21(27)28/h3-12H,1-2H3,(H,24,26)(H,27,28)(H,29,30)/b23-12+
InChIKeyZPHAURPRJQDKOS-FSJBWODESA-N
MW405.41 g/mol
LogP3.25
Rot. Bonds6

About 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90118153) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90118153
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C22H19N3O5/c1-13-6-7-14(2)25(13)19-11-16(8-9-18(19)22(29)30)20(26)24-23-12-15-4-3-5-17(10-15)21(27)28/h3-12H,1-2H3,(H,24,26)(H,27,28)(H,29,30)/b23-12+
InChIKeyZPHAURPRJQDKOS-FSJBWODESA-N
XLogP3.25
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
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
3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6883442
4-{2-[(2,6-Dimethyl-3-quinolinyl)carbonyl]carbohydrazonoyl}benzoic acid
CID 9564833
5-[3-((E)-{[3-(dimethylamino)benzoyl]hydrazono}methyl)-2,5-dimethyl-1H-pyrrol-1-yl]isophthalic acid
CID 16470693
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
2-(2,5-Dimethylpyrrol-1-yl)terephthalic acid
CID 57497199
2-(2,5-Dimethylpyrrol-1-yl)-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzoic acid
CID 78319975
4-[3-[4-(Carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 78320922
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
CID 90117871
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid
CID 90154517

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90118153) is 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccc(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is ZPHAURPRJQDKOS-FSJBWODESA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13-6-7-14(2)25(13)19-11-16(8-9-18(19)22(29)30)20(26)24-23-12-15-4-3-5-17(10-15)21(27)28/h3-12H,1-2H3,(H,24,26)(H,27,28)(H,29,30)/b23-12+.
What are the key properties of 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 405.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(3-carboxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90118153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).