3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid

C21H19ClFNO3 — CID 3637763

IUPAC3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCOc1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3/c22-16-3-1-15(2-4-16)20-11-7-18(8-12-21(25)26)24(20)13-14-27-19-9-5-17(23)6-10-19/h1-7,9-11H,8,12-14H2,(H,25,26)
InChIKeyPUJJPZQQKDIDHU-UHFFFAOYSA-N
MW387.84 g/mol
LogP5.04
Rot. Bonds8

About 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid (PubChem CID 3637763) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
PubChem CID3637763
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCOc1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3/c22-16-3-1-15(2-4-16)20-11-7-18(8-12-21(25)26)24(20)13-14-27-19-9-5-17(23)6-10-19/h1-7,9-11H,8,12-14H2,(H,25,26)
InChIKeyPUJJPZQQKDIDHU-UHFFFAOYSA-N
XLogP5.04
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid (CID 3637763) is 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCOc1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The InChIKey is PUJJPZQQKDIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c22-16-3-1-15(2-4-16)20-11-7-18(8-12-21(25)26)24(20)13-14-27-19-9-5-17(23)6-10-19/h1-7,9-11H,8,12-14H2,(H,25,26).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid has a molecular weight of 387.84 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3637763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).