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

C20H18ClN3O4 — CID 99742013

IUPAC(4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3noc(-c4ccccc4Cl)n3)CC2=O)cc1OC
InChIInChI=1S/C20H18ClN3O4/c1-26-16-8-7-13(10-17(16)27-2)24-11-12(9-18(24)25)19-22-20(28-23-19)14-5-3-4-6-15(14)21/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1
InChIKeyGOKHSCOYIXLSNB-LBPRGKRZSA-N
MW399.83 g/mol
LogP3.93
Rot. Bonds5

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

(4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 99742013) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID99742013
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3noc(-c4ccccc4Cl)n3)CC2=O)cc1OC
InChIInChI=1S/C20H18ClN3O4/c1-26-16-8-7-13(10-17(16)27-2)24-11-12(9-18(24)25)19-22-20(28-23-19)14-5-3-4-6-15(14)21/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1
InChIKeyGOKHSCOYIXLSNB-LBPRGKRZSA-N
XLogP3.93
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742091
(4S)-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 99742002
(4S)-1-(4-chlorophenyl)-4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99741906
(4S)-4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-phenylpyrrolidin-2-one
CID 94199937
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 16956788
(4S)-1-(3-chloro-4-fluorophenyl)-4-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99741950
(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99741958
4-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 91906768
(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742075
(4R)-1-(4-chlorophenyl)-4-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99741927
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one (CID 99742013) is (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@@H](c3noc(-c4ccccc4Cl)n3)CC2=O)cc1OC.
What is the InChIKey of (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is GOKHSCOYIXLSNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-16-8-7-13(10-17(16)27-2)24-11-12(9-18(24)25)19-22-20(28-23-19)14-5-3-4-6-15(14)21/h3-8,10,12H,9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
(4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 399.83 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 99742013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).