3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid

C17H19NO3 — CID 893702

IUPAC3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid
SMILESC=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C17H19NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,19,20)
InChIKeySGPQZLYYQVUELY-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.37
Rot. Bonds7

About 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid

3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid (PubChem CID 893702) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid
PubChem CID893702
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid
SMILESC=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C17H19NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,19,20)
InChIKeySGPQZLYYQVUELY-UHFFFAOYSA-N
XLogP3.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid (CID 893702) is 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid is C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
The InChIKey is SGPQZLYYQVUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,19,20).
What are the key properties of 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.37, 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-prop-2-enylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).