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

C22H17N3O5 — CID 118443922

IUPAC4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)ccc1C(=O)O
InChIInChI=1S/C22H17N3O5/c1-12-3-4-13(2)25(12)18-11-16(9-10-17(18)22(28)29)20-24-23-19(30-20)14-5-7-15(8-6-14)21(26)27/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyQXXGGAIFDZXARX-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.21
Rot. Bonds5

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

4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 118443922) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID118443922
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)ccc1C(=O)O
InChIInChI=1S/C22H17N3O5/c1-12-3-4-13(2)25(12)18-11-16(9-10-17(18)22(28)29)20-24-23-19(30-20)14-5-7-15(8-6-14)21(26)27/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyQXXGGAIFDZXARX-UHFFFAOYSA-N
XLogP4.21
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{1-[2-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 708057
2-(2,5-Dimethylpyrrol-1-yl)terephthalic acid
CID 57497199
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
4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid
CID 118447815
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2106152
4-[5-(3-Carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 78320284
2-(2,5-Dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 78320917
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
4-[[(E)-(5-carboxy-2-fluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154516

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 118443922) is 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)ccc1C(=O)O.
What is the InChIKey of 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is QXXGGAIFDZXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-12-3-4-13(2)25(12)18-11-16(9-10-17(18)22(28)29)20-24-23-19(30-20)14-5-7-15(8-6-14)21(26)27/h3-11H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 403.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 118443922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).