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

C20H19NO2 — CID 46227788

IUPAC5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2ccc(-n3c(C)ccc3C)cc2C(=O)O)cc1
InChIInChI=1S/C20H19NO2/c1-13-4-8-16(9-5-13)18-11-10-17(12-19(18)20(22)23)21-14(2)6-7-15(21)3/h4-12H,1-3H3,(H,22,23)
InChIKeyNNDKXTNEBORLFJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.77
Rot. Bonds3

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

5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid (PubChem CID 46227788) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid
PubChem CID46227788
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2ccc(-n3c(C)ccc3C)cc2C(=O)O)cc1
InChIInChI=1S/C20H19NO2/c1-13-4-8-16(9-5-13)18-11-10-17(12-19(18)20(22)23)21-14(2)6-7-15(21)3/h4-12H,1-3H3,(H,22,23)
InChIKeyNNDKXTNEBORLFJ-UHFFFAOYSA-N
XLogP4.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid (CID 46227788) is 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid is Cc1ccc(-c2ccc(-n3c(C)ccc3C)cc2C(=O)O)cc1.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid?
The InChIKey is NNDKXTNEBORLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-13-4-8-16(9-5-13)18-11-10-17(12-19(18)20(22)23)21-14(2)6-7-15(21)3/h4-12H,1-3H3,(H,22,23).
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid?
5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid has a molecular weight of 305.38 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 46227788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).