4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C25H20FN3O3 — CID 46378623

IUPAC4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(Oc5ccc(F)cc5)cc4)no3)CC2=O)cc1
InChIInChI=1S/C25H20FN3O3/c1-16-2-8-20(9-3-16)29-15-18(14-23(29)30)25-27-24(28-32-25)17-4-10-21(11-5-17)31-22-12-6-19(26)7-13-22/h2-13,18H,14-15H2,1H3
InChIKeyAEXSUAISKVBGEC-UHFFFAOYSA-N
MW429.45 g/mol
LogP5.50
Rot. Bonds5

About 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one

4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 46378623) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID46378623
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(Oc5ccc(F)cc5)cc4)no3)CC2=O)cc1
InChIInChI=1S/C25H20FN3O3/c1-16-2-8-20(9-3-16)29-15-18(14-23(29)30)25-27-24(28-32-25)17-4-10-21(11-5-17)31-22-12-6-19(26)7-13-22/h2-13,18H,14-15H2,1H3
InChIKeyAEXSUAISKVBGEC-UHFFFAOYSA-N
XLogP5.50
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 46378623) is 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3nc(-c4ccc(Oc5ccc(F)cc5)cc4)no3)CC2=O)cc1.
What is the InChIKey of 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is AEXSUAISKVBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-16-2-8-20(9-3-16)29-15-18(14-23(29)30)25-27-24(28-32-25)17-4-10-21(11-5-17)31-22-12-6-19(26)7-13-22/h2-13,18H,14-15H2,1H3.
What are the key properties of 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 429.45 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 46378623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).