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

C20H19NO4 — CID 670898

IUPAC3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1
InChIInChI=1S/C20H19NO4/c1-25-18-9-5-14(6-10-18)19-11-7-15(8-12-20(23)24)21(19)16-3-2-4-17(22)13-16/h2-7,9-11,13,22H,8,12H2,1H3,(H,23,24)
InChIKeyRNRFGTPQENBEFF-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.88
Rot. Bonds6

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

3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 670898) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID670898
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1
InChIInChI=1S/C20H19NO4/c1-25-18-9-5-14(6-10-18)19-11-7-15(8-12-20(23)24)21(19)16-3-2-4-17(22)13-16/h2-7,9-11,13,22H,8,12H2,1H3,(H,23,24)
InChIKeyRNRFGTPQENBEFF-UHFFFAOYSA-N
XLogP3.88
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 670898) is 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is RNRFGTPQENBEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-25-18-9-5-14(6-10-18)19-11-7-15(8-12-20(23)24)21(19)16-3-2-4-17(22)13-16/h2-7,9-11,13,22H,8,12H2,1H3,(H,23,24).
What are the key properties of 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 670898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).