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

C22H23N3O6 — CID 16955942

IUPAC1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(-c2noc(C3CC(=O)N(c4ccc(OC)c(OC)c4)C3)n2)cc1OC
InChIInChI=1S/C22H23N3O6/c1-27-16-7-5-13(9-18(16)29-3)21-23-22(31-24-21)14-10-20(26)25(12-14)15-6-8-17(28-2)19(11-15)30-4/h5-9,11,14H,10,12H2,1-4H3
InChIKeyDWVQAXSAIOTEAE-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.29
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 16955942) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID16955942
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(-c2noc(C3CC(=O)N(c4ccc(OC)c(OC)c4)C3)n2)cc1OC
InChIInChI=1S/C22H23N3O6/c1-27-16-7-5-13(9-18(16)29-3)21-23-22(31-24-21)14-10-20(26)25(12-14)15-6-8-17(28-2)19(11-15)30-4/h5-9,11,14H,10,12H2,1-4H3
InChIKeyDWVQAXSAIOTEAE-UHFFFAOYSA-N
XLogP3.29
TPSA96.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 93492767
(4R)-1-(3,4-dimethoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015015
(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586089
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
(4S)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 41015081
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954
(4R)-1-(3-chlorophenyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586088

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 16955942) is 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is COc1ccc(-c2noc(C3CC(=O)N(c4ccc(OC)c(OC)c4)C3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is DWVQAXSAIOTEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-27-16-7-5-13(9-18(16)29-3)21-23-22(31-24-21)14-10-20(26)25(12-14)15-6-8-17(28-2)19(11-15)30-4/h5-9,11,14H,10,12H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 425.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 16955942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).