3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C20H19NO3 — CID 707529

IUPAC3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-14-2-4-15(5-3-14)19-12-8-17(9-13-20(23)24)21(19)16-6-10-18(22)11-7-16/h2-8,10-12,22H,9,13H2,1H3,(H,23,24)
InChIKeyXWJABDBDGACBHH-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.18
Rot. Bonds5

About 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 707529) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID707529
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-14-2-4-15(5-3-14)19-12-8-17(9-13-20(23)24)21(19)16-6-10-18(22)11-7-16/h2-8,10-12,22H,9,13H2,1H3,(H,23,24)
InChIKeyXWJABDBDGACBHH-UHFFFAOYSA-N
XLogP4.18
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 707529) is 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XWJABDBDGACBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14-2-4-15(5-3-14)19-12-8-17(9-13-20(23)24)21(19)16-6-10-18(22)11-7-16/h2-8,10-12,22H,9,13H2,1H3,(H,23,24).
What are the key properties of 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).