2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid

C15H17NO3 — CID 84756223

IUPAC2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
SMILESCCCn1ccc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-9-16-10-8-13(15(17)18)14(16)11-19-12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18)
InChIKeyJJWCAUXNPLBYHQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.18
Rot. Bonds6

About 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid

2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid (PubChem CID 84756223) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
PubChem CID84756223
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
SMILESCCCn1ccc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-9-16-10-8-13(15(17)18)14(16)11-19-12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18)
InChIKeyJJWCAUXNPLBYHQ-UHFFFAOYSA-N
XLogP3.18
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756231
1-(3-hydroxypropyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756236
2-(2-phenylethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756196
1-(1-carboxyethyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756221
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid
CID 84756125
1-benzyl-2-propylpyrrole-3-carboxylic acid
CID 84755817
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid (CID 84756223) is 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid is CCCn1ccc(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid?
The InChIKey is JJWCAUXNPLBYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-9-16-10-8-13(15(17)18)14(16)11-19-12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18).
What are the key properties of 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid?
2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84756223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).