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

C21H18FN3O4 — CID 136504137

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C21H18FN3O4/c1-12-3-4-13(2)25(12)18-10-15(6-7-16(18)21(28)29)20(27)24-23-11-14-5-8-19(26)17(22)9-14/h3-11,26H,1-2H3,(H,24,27)(H,28,29)/b23-11+
InChIKeyWCVVJWJTGJYXTP-FOKLQQMPSA-N
MW395.39 g/mol
LogP3.40
Rot. Bonds5

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

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 136504137) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
PubChem CID136504137
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C21H18FN3O4/c1-12-3-4-13(2)25(12)18-10-15(6-7-16(18)21(28)29)20(27)24-23-11-14-5-8-19(26)17(22)9-14/h3-11,26H,1-2H3,(H,24,27)(H,28,29)/b23-11+
InChIKeyWCVVJWJTGJYXTP-FOKLQQMPSA-N
XLogP3.40
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.40
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
1-(4-fluorophenyl)-2,5-dimethyl-N''-[(Z)-(3-nitro-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]pyrrole-3-carbohydrazide
CID 135521484
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
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-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid
CID 118447815
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136286713
4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154511
4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154515

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid (CID 136504137) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(O)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is WCVVJWJTGJYXTP-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-12-3-4-13(2)25(12)18-10-15(6-7-16(18)21(28)29)20(27)24-23-11-14-5-8-19(26)17(22)9-14/h3-11,26H,1-2H3,(H,24,27)(H,28,29)/b23-11+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 395.39 g/mol, XLogP of 3.40, 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)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 136504137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).