3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid

C20H19NO3 — CID 708059

IUPAC3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C20H19NO3/c1-24-19-10-6-5-9-18(19)21-16(12-14-20(22)23)11-13-17(21)15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyHPWLREPNWJIKFD-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.17
Rot. Bonds6

About 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 708059) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID708059
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C20H19NO3/c1-24-19-10-6-5-9-18(19)21-16(12-14-20(22)23)11-13-17(21)15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyHPWLREPNWJIKFD-UHFFFAOYSA-N
XLogP4.17
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 708059) is 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is COc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is HPWLREPNWJIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-19-10-6-5-9-18(19)21-16(12-14-20(22)23)11-13-17(21)15-7-3-2-4-8-15/h2-11,13H,12,14H2,1H3,(H,22,23).
What are the key properties of 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 708059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).