3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid

C18H23NO3 — CID 954351

IUPAC3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CC(C)C)cc1
InChIInChI=1S/C18H23NO3/c1-13(2)12-19-15(7-11-18(20)21)6-10-17(19)14-4-8-16(22-3)9-5-14/h4-6,8-10,13H,7,11-12H2,1-3H3,(H,20,21)
InChIKeyOLIQQBAXDXHYNM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.84
Rot. Bonds7

About 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid

3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid (PubChem CID 954351) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid
PubChem CID954351
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CC(C)C)cc1
InChIInChI=1S/C18H23NO3/c1-13(2)12-19-15(7-11-18(20)21)6-10-17(19)14-4-8-16(22-3)9-5-14/h4-6,8-10,13H,7,11-12H2,1-3H3,(H,20,21)
InChIKeyOLIQQBAXDXHYNM-UHFFFAOYSA-N
XLogP3.84
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2233894
3-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]propanoic acid
CID 91673181
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 2231981
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 4015888
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid (CID 954351) is 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2CC(C)C)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid?
The InChIKey is OLIQQBAXDXHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(2)12-19-15(7-11-18(20)21)6-10-17(19)14-4-8-16(22-3)9-5-14/h4-6,8-10,13H,7,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 954351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).