1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H15NO3 — CID 934175

IUPAC1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C14H15NO3/c1-9-8-13(14(16)17)10(2)15(9)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3,(H,16,17)
InChIKeyJPCJXGCPGGBFCU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.80
Rot. Bonds3

About 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 934175) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID934175
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C14H15NO3/c1-9-8-13(14(16)17)10(2)15(9)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3,(H,16,17)
InChIKeyJPCJXGCPGGBFCU-UHFFFAOYSA-N
XLogP2.80
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
CID 806390
2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
CID 767146
1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidyl)ethan-1-o ne
CID 704877
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
1-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974663
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-[4-Acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 767208
1-[4-Acetyl-1-(4-hydroxy-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 806572

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 934175) is 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JPCJXGCPGGBFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-8-13(14(16)17)10(2)15(9)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3,(H,16,17).
What are the key properties of 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 934175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).