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

C19H19NO4 — CID 893522

IUPAC3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIInChI=1S/C19H19NO4/c1-23-16-8-4-14(5-9-16)18-10-6-15(7-11-19(21)22)20(18)13-17-3-2-12-24-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,21,22)
InChIKeyCHRFPORPDKLZFS-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.82
Rot. Bonds7

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

3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 893522) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID893522
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIInChI=1S/C19H19NO4/c1-23-16-8-4-14(5-9-16)18-10-6-15(7-11-19(21)22)20(18)13-17-3-2-12-24-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,21,22)
InChIKeyCHRFPORPDKLZFS-UHFFFAOYSA-N
XLogP3.82
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 893522) is 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1.
What is the InChIKey of 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is CHRFPORPDKLZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-16-8-4-14(5-9-16)18-10-6-15(7-11-19(21)22)20(18)13-17-3-2-12-24-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,21,22).
What are the key properties of 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).