2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

C20H17NO4 — CID 46227791

IUPAC2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccc(C(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C20H17NO4/c1-12-3-4-13(2)21(12)16-9-10-17(18(11-16)20(24)25)14-5-7-15(8-6-14)19(22)23/h3-11H,1-2H3,(H,22,23)(H,24,25)
InChIKeyFQNRIHKEBGGULG-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.16
Rot. Bonds4

About 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 46227791) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID46227791
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccc(C(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C20H17NO4/c1-12-3-4-13(2)21(12)16-9-10-17(18(11-16)20(24)25)14-5-7-15(8-6-14)19(22)23/h3-11H,1-2H3,(H,22,23)(H,24,25)
InChIKeyFQNRIHKEBGGULG-UHFFFAOYSA-N
XLogP4.16
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 46227791) is 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1ccc(-c2ccc(C(=O)O)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is FQNRIHKEBGGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-3-4-13(2)21(12)16-9-10-17(18(11-16)20(24)25)14-5-7-15(8-6-14)19(22)23/h3-11H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 46227791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).