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

C22H23N3O4 — CID 95072037

IUPAC(4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc(-c4cccc(OC)c4OC)no3)CC2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-4-14-8-10-16(11-9-14)25-13-15(12-19(25)26)22-23-21(24-29-22)17-6-5-7-18(27-2)20(17)28-3/h5-11,15H,4,12-13H2,1-3H3/t15-/m0/s1
InChIKeyJKDMQGSLMXRCNP-HNNXBMFYSA-N
MW393.44 g/mol
LogP3.84
Rot. Bonds6

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

(4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (PubChem CID 95072037) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
PubChem CID95072037
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc(-c4cccc(OC)c4OC)no3)CC2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-4-14-8-10-16(11-9-14)25-13-15(12-19(25)26)22-23-21(24-29-22)17-6-5-7-18(27-2)20(17)28-3/h5-11,15H,4,12-13H2,1-3H3/t15-/m0/s1
InChIKeyJKDMQGSLMXRCNP-HNNXBMFYSA-N
XLogP3.84
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 53083529
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 53083530
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
(4S)-1-(4-methoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015022
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 120892896
1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16956006
(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 41015081
(4R)-1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41455288
(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 93492650
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955996
(4R)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 40775412

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (CID 95072037) is (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is CCc1ccc(N2C[C@@H](c3nc(-c4cccc(OC)c4OC)no3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The InChIKey is JKDMQGSLMXRCNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-14-8-10-16(11-9-14)25-13-15(12-19(25)26)22-23-21(24-29-22)17-6-5-7-18(27-2)20(17)28-3/h5-11,15H,4,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
(4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 95072037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).