1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C15H17NO3 — CID 114253051

IUPAC1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOCc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C15H17NO3/c1-10-8-14(15(17)18)11(2)16(10)13-6-4-12(5-7-13)9-19-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyUZXBCXQVZSTHFE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 114253051) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID114253051
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOCc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C15H17NO3/c1-10-8-14(15(17)18)11(2)16(10)13-6-4-12(5-7-13)9-19-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyUZXBCXQVZSTHFE-UHFFFAOYSA-N
XLogP2.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.94
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

2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465
(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175485
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
4-methoxy-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoic acid
CID 120703120
2,5-dimethyl-1-(1,2-oxazol-4-yl)pyrrole-3-carboxylic acid
CID 62902400
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 114253051) is 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is COCc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is UZXBCXQVZSTHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-8-14(15(17)18)11(2)16(10)13-6-4-12(5-7-13)9-19-3/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 114253051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).