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

C20H19NO3 — CID 778235

IUPAC3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1
InChIInChI=1S/C20H19NO3/c1-14-5-7-15(8-6-14)19-11-9-16(10-12-20(23)24)21(19)17-3-2-4-18(22)13-17/h2-9,11,13,22H,10,12H2,1H3,(H,23,24)
InChIKeyRXCUCOIAFYSJFU-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.18
Rot. Bonds5

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

3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 778235) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID778235
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1
InChIInChI=1S/C20H19NO3/c1-14-5-7-15(8-6-14)19-11-9-16(10-12-20(23)24)21(19)17-3-2-4-18(22)13-17/h2-9,11,13,22H,10,12H2,1H3,(H,23,24)
InChIKeyRXCUCOIAFYSJFU-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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Related Compounds

3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 954343
3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
3-{1-[4-(ethoxycarbonyl)-3-hydroxyphenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 4135495
3-[1-(3-hydroxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 891973
3-[5-(4-bromophenyl)-1-(3-hydroxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2055853
Ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70685293
3-[1-(2-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708059
1H-Pyrrole-2-propanoic acid, 1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-
CID 18469
3-{5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 1260834
3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 750852
3-[5-(4-bromophenyl)-1-(4-hydroxyphenyl)pyrrol-2-yl]propanoic Acid
CID 1273385

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 778235) is 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is RXCUCOIAFYSJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14-5-7-15(8-6-14)19-11-9-16(10-12-20(23)24)21(19)17-3-2-4-18(22)13-17/h2-9,11,13,22H,10,12H2,1H3,(H,23,24).
What are the key properties of 3-[1-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(3-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-(3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 778235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).