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

C20H18ClN3O4 — CID 42586089

IUPAC(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(-c2noc([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)n2)cc1OC
InChIInChI=1S/C20H18ClN3O4/c1-26-16-7-6-12(8-17(16)27-2)19-22-20(28-23-19)13-9-18(25)24(11-13)15-5-3-4-14(21)10-15/h3-8,10,13H,9,11H2,1-2H3/t13-/m0/s1
InChIKeyAPQCPQSZCRMXFQ-ZDUSSCGKSA-N
MW399.83 g/mol
LogP3.93
Rot. Bonds5

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

(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 42586089) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID42586089
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(-c2noc([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)n2)cc1OC
InChIInChI=1S/C20H18ClN3O4/c1-26-16-7-6-12(8-17(16)27-2)19-22-20(28-23-19)13-9-18(25)24(11-13)15-5-3-4-14(21)10-15/h3-8,10,13H,9,11H2,1-2H3/t13-/m0/s1
InChIKeyAPQCPQSZCRMXFQ-ZDUSSCGKSA-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

(4R)-1-(3-chlorophenyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586088
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
1-(3-chlorophenyl)-4-[3-[4-(4-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 46378617
(4R)-1-(3-chlorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 93492742
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
(4R)-1-(3-chlorophenyl)-4-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 93492744
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 93492767
6-[5-[1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 53065679

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 42586089) is (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is COc1ccc(-c2noc([C@H]3CC(=O)N(c4cccc(Cl)c4)C3)n2)cc1OC.
What is the InChIKey of (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is APQCPQSZCRMXFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-16-7-6-12(8-17(16)27-2)19-22-20(28-23-19)13-9-18(25)24(11-13)15-5-3-4-14(21)10-15/h3-8,10,13H,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]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)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 42586089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).