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

C20H18FNO4 — CID 58305658

IUPAC3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C20H18FNO4/c1-26-16-7-2-13(3-8-16)18-9-4-14(6-11-20(24)25)22(18)15-5-10-19(23)17(21)12-15/h2-5,7-10,12,23H,6,11H2,1H3,(H,24,25)
InChIKeyDIPQMRRGKBPJRK-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.01
Rot. Bonds6

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

3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 58305658) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID58305658
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C20H18FNO4/c1-26-16-7-2-13(3-8-16)18-9-4-14(6-11-20(24)25)22(18)15-5-10-19(23)17(21)12-15/h2-5,7-10,12,23H,6,11H2,1H3,(H,24,25)
InChIKeyDIPQMRRGKBPJRK-UHFFFAOYSA-N
XLogP4.01
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.01
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-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 58305658) is 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)c(F)c2)cc1.
What is the InChIKey of 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is DIPQMRRGKBPJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-26-16-7-2-13(3-8-16)18-9-4-14(6-11-20(24)25)22(18)15-5-10-19(23)17(21)12-15/h2-5,7-10,12,23H,6,11H2,1H3,(H,24,25).
What are the key properties of 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 355.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).