3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid

C26H23NO3 — CID 24797825

IUPAC3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid
SMILESCc1c(-c2ccccc2)cc(-c2ccccc2)n1-c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C26H23NO3/c1-19-24(20-8-4-2-5-9-20)18-25(21-10-6-3-7-11-21)27(19)22-12-14-23(15-13-22)30-17-16-26(28)29/h2-15,18H,16-17H2,1H3,(H,28,29)
InChIKeyKCSSWAMXQNJYBR-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.97
Rot. Bonds7

About 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid

3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid (PubChem CID 24797825) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid
PubChem CID24797825
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid
SMILESCc1c(-c2ccccc2)cc(-c2ccccc2)n1-c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C26H23NO3/c1-19-24(20-8-4-2-5-9-20)18-25(21-10-6-3-7-11-21)27(19)22-12-14-23(15-13-22)30-17-16-26(28)29/h2-15,18H,16-17H2,1H3,(H,28,29)
InChIKeyKCSSWAMXQNJYBR-UHFFFAOYSA-N
XLogP5.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.97
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-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid (CID 24797825) is 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid is Cc1c(-c2ccccc2)cc(-c2ccccc2)n1-c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid?
The InChIKey is KCSSWAMXQNJYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-19-24(20-8-4-2-5-9-20)18-25(21-10-6-3-7-11-21)27(19)22-12-14-23(15-13-22)30-17-16-26(28)29/h2-15,18H,16-17H2,1H3,(H,28,29).
What are the key properties of 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid?
3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-3,5-diphenylpyrrol-1-yl)phenoxy]propanoic acid is sourced from PubChem (CID 24797825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).