5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid

C15H17NO3 — CID 82089802

IUPAC5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)O)n2CCO)cc1C
InChIInChI=1S/C15H17NO3/c1-10-3-4-12(9-11(10)2)13-5-6-14(15(18)19)16(13)7-8-17/h3-6,9,17H,7-8H2,1-2H3,(H,18,19)
InChIKeyGWKDUSVUWLGHTO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.46
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid

5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid (PubChem CID 82089802) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
PubChem CID82089802
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)O)n2CCO)cc1C
InChIInChI=1S/C15H17NO3/c1-10-3-4-12(9-11(10)2)13-5-6-14(15(18)19)16(13)7-8-17/h3-6,9,17H,7-8H2,1-2H3,(H,18,19)
InChIKeyGWKDUSVUWLGHTO-UHFFFAOYSA-N
XLogP2.46
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluoro-3-methylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
CID 82091128
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carboxylic acid
CID 82099746
1-(2-hydroxyethyl)-5-phenylpyrrole-2-carboxylic acid
CID 82082001
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
CID 62812751
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carbonitrile
CID 82099092
5-(3-methylphenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671767
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
CID 82089263
6-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-2-oxopyridine-3-carboxylic acid
CID 82519998
5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid
CID 65473973
5-(5-chlorothiophen-2-yl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
CID 82093290
1-propyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671676
3-acetyl-6-(3,4-dimethylphenyl)-1-ethylpyridin-2-one
CID 82520107

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid (CID 82089802) is 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid is Cc1ccc(-c2ccc(C(=O)O)n2CCO)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid?
The InChIKey is GWKDUSVUWLGHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-3-4-12(9-11(10)2)13-5-6-14(15(18)19)16(13)7-8-17/h3-6,9,17H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid?
5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 82089802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).