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

C18H23NO3 — CID 2193510

IUPAC3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCCCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H23NO3/c1-3-4-13-19-15(8-12-18(20)21)7-11-17(19)14-5-9-16(22-2)10-6-14/h5-7,9-11H,3-4,8,12-13H2,1-2H3,(H,20,21)
InChIKeyRMEZDRSODGDHDM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.98
Rot. Bonds8

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

3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 2193510) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID2193510
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCCCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H23NO3/c1-3-4-13-19-15(8-12-18(20)21)7-11-17(19)14-5-9-16(22-2)10-6-14/h5-7,9-11H,3-4,8,12-13H2,1-2H3,(H,20,21)
InChIKeyRMEZDRSODGDHDM-UHFFFAOYSA-N
XLogP3.98
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 2193510) is 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is CCCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is RMEZDRSODGDHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-4-13-19-15(8-12-18(20)21)7-11-17(19)14-5-9-16(22-2)10-6-14/h5-7,9-11H,3-4,8,12-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2193510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).