3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid

C17H21NO3 — CID 894399

IUPAC3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIInChI=1S/C17H21NO3/c1-12(2)18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-3)9-5-13/h4-6,8-10,12H,7,11H2,1-3H3,(H,19,20)
InChIKeyZPKCREQAQPUNIO-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.76
Rot. Bonds6

About 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid

3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 894399) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid
PubChem CID894399
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIInChI=1S/C17H21NO3/c1-12(2)18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-3)9-5-13/h4-6,8-10,12H,7,11H2,1-3H3,(H,19,20)
InChIKeyZPKCREQAQPUNIO-UHFFFAOYSA-N
XLogP3.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.76
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-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid (CID 894399) is 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is ZPKCREQAQPUNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(2)18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-3)9-5-13/h4-6,8-10,12H,7,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1-propan-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.76, 6 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-propan-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 894399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).