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

C19H23NO4 — CID 2981981

IUPAC3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIInChI=1S/C19H23NO4/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/h4-6,8-10,17H,2-3,7,11-13H2,1H3,(H,21,22)
InChIKeyWUTHILHWWWFWPW-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.36
Rot. Bonds7

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

3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid (PubChem CID 2981981) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid
PubChem CID2981981
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIInChI=1S/C19H23NO4/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/h4-6,8-10,17H,2-3,7,11-13H2,1H3,(H,21,22)
InChIKeyWUTHILHWWWFWPW-UHFFFAOYSA-N
XLogP3.36
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.36
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-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid (CID 2981981) is 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The InChIKey is WUTHILHWWWFWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/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/h4-6,8-10,17H,2-3,7,11-13H2,1H3,(H,21,22).
What are the key properties of 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2981981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).