1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

C22H18FN3O3 — CID 4783266

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3/c1-14-11-20(15(2)26(14)18-7-5-17(23)6-8-18)21(27)12-28-19-9-3-16(4-10-19)22-25-24-13-29-22/h3-11,13H,12H2,1-2H3
InChIKeyNYSMVEWFJAVBMK-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.54
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (PubChem CID 4783266) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
PubChem CID4783266
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3/c1-14-11-20(15(2)26(14)18-7-5-17(23)6-8-18)21(27)12-28-19-9-3-16(4-10-19)22-25-24-13-29-22/h3-11,13H,12H2,1-2H3
InChIKeyNYSMVEWFJAVBMK-UHFFFAOYSA-N
XLogP4.54
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (CID 4783266) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The InChIKey is NYSMVEWFJAVBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-14-11-20(15(2)26(14)18-7-5-17(23)6-8-18)21(27)12-28-19-9-3-16(4-10-19)22-25-24-13-29-22/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone has a molecular weight of 391.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is sourced from PubChem (CID 4783266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).