3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid

C20H19NO3 — CID 23088016

IUPAC3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid
SMILESCc1ccc(-c2ccccc2)n1C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H19NO3/c1-14-7-12-18(16-5-3-2-4-6-16)21(14)19(20(23)24)13-15-8-10-17(22)11-9-15/h2-12,19,22H,13H2,1H3,(H,23,24)
InChIKeyJXZUNRSWNHALNE-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.04
Rot. Bonds5

About 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid

3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid (PubChem CID 23088016) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid
PubChem CID23088016
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid
SMILESCc1ccc(-c2ccccc2)n1C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H19NO3/c1-14-7-12-18(16-5-3-2-4-6-16)21(14)19(20(23)24)13-15-8-10-17(22)11-9-15/h2-12,19,22H,13H2,1H3,(H,23,24)
InChIKeyJXZUNRSWNHALNE-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
4-[4,5-Bis(4-hydroxyphenyl)-1-propylpyrrol-2-yl]phenol
CID 71457218
3-[1-(3-hydroxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 891973
3-[5-(4-Methoxyphenyl)-1-propyl-2-pyrrolyl]propanoic acid
CID 893444
3-[5-(4-Methoxyphenyl)-1-prop-2-enyl-2-pyrrolyl]propanoic acid
CID 893702
3-[1-isopropyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 894399
3-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 73055020
4-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 73055021
5-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid
CID 73055022
3-[1-(4-Hydroxy-phenyl)-5-p-tolyl-1H-pyrrol-2-yl]-propionic acid
CID 707529
3-[1-(3-Hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 778235
3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)-1H-pyrrol-2-yl]propanoic acid
CID 954351

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid (CID 23088016) is 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid is Cc1ccc(-c2ccccc2)n1C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid?
The InChIKey is JXZUNRSWNHALNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14-7-12-18(16-5-3-2-4-6-16)21(14)19(20(23)24)13-15-8-10-17(22)11-9-15/h2-12,19,22H,13H2,1H3,(H,23,24).
What are the key properties of 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid?
3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(2-methyl-5-phenylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 23088016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).