(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C20H18BrN3O3 — CID 41455272

IUPAC(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccc(N2C[C@@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1
InChIInChI=1S/C20H18BrN3O3/c1-2-26-17-9-7-16(8-10-17)24-12-14(11-18(24)25)20-22-19(23-27-20)13-3-5-15(21)6-4-13/h3-10,14H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyBWOGPHSEHJGLSO-AWEZNQCLSA-N
MW428.29 g/mol
LogP4.42
Rot. Bonds5

About (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 41455272) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
PubChem CID41455272
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccc(N2C[C@@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1
InChIInChI=1S/C20H18BrN3O3/c1-2-26-17-9-7-16(8-10-17)24-12-14(11-18(24)25)20-22-19(23-27-20)13-3-5-15(21)6-4-13/h3-10,14H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyBWOGPHSEHJGLSO-AWEZNQCLSA-N
XLogP4.42
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955991
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955929
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
(4R)-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 41015202
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955996
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954
4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 46378623
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 41455272) is (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2C[C@@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is BWOGPHSEHJGLSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-2-26-17-9-7-16(8-10-17)24-12-14(11-18(24)25)20-22-19(23-27-20)13-3-5-15(21)6-4-13/h3-10,14H,2,11-12H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 428.29 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 41455272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).