1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone

C20H18FNO2 — CID 2380594

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18FNO2/c1-14-12-19(15(2)22(14)17-6-4-3-5-7-17)20(23)13-24-18-10-8-16(21)9-11-18/h3-12H,13H2,1-2H3
InChIKeyJQTYEGURBCEHEF-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.49
Rot. Bonds5

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone (PubChem CID 2380594) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone
PubChem CID2380594
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18FNO2/c1-14-12-19(15(2)22(14)17-6-4-3-5-7-17)20(23)13-24-18-10-8-16(21)9-11-18/h3-12H,13H2,1-2H3
InChIKeyJQTYEGURBCEHEF-UHFFFAOYSA-N
XLogP4.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone (CID 2380594) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone is Cc1cc(C(=O)COc2ccc(F)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone?
The InChIKey is JQTYEGURBCEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-14-12-19(15(2)22(14)17-6-4-3-5-7-17)20(23)13-24-18-10-8-16(21)9-11-18/h3-12H,13H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone has a molecular weight of 323.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 2380594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).