3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid

C14H15NO3 — CID 79325384

IUPAC3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCOc1cccc(-c2cc[nH]c2C(=O)O)c1
InChIInChI=1S/C14H15NO3/c1-2-8-18-11-5-3-4-10(9-11)12-6-7-15-13(12)14(16)17/h3-7,9,15H,2,8H2,1H3,(H,16,17)
InChIKeyMBSSPAYAOYPYNC-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.17
Rot. Bonds5

About 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid

3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 79325384) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID79325384
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCOc1cccc(-c2cc[nH]c2C(=O)O)c1
InChIInChI=1S/C14H15NO3/c1-2-8-18-11-5-3-4-10(9-11)12-6-7-15-13(12)14(16)17/h3-7,9,15H,2,8H2,1H3,(H,16,17)
InChIKeyMBSSPAYAOYPYNC-UHFFFAOYSA-N
XLogP3.17
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-propoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 62919017
2-(3-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 62497635
ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 79324807
3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
4-ethyl-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842346
(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
CID 82445988
8-methoxy-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
CID 7139834
3-[2-methyl-6-(3-propoxyphenyl)-3-pyridinyl]propanoic acid
CID 82453060
3-propoxybenzamide
CID 22311435
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257

Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 79325384) is 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid is CCCOc1cccc(-c2cc[nH]c2C(=O)O)c1.
What is the InChIKey of 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is MBSSPAYAOYPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-8-18-11-5-3-4-10(9-11)12-6-7-15-13(12)14(16)17/h3-7,9,15H,2,8H2,1H3,(H,16,17).
What are the key properties of 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid?
3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).