4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C21H21N3O3 — CID 91906730

IUPAC4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3noc(COc4cccc(C)c4)n3)CC2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14-6-8-17(9-7-14)24-12-16(11-20(24)25)21-22-19(27-23-21)13-26-18-5-3-4-15(2)10-18/h3-10,16H,11-13H2,1-2H3
InChIKeyDFPWPOCYEGVVKZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.79
Rot. Bonds5

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

4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 91906730) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID91906730
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3noc(COc4cccc(C)c4)n3)CC2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14-6-8-17(9-7-14)24-12-16(11-20(24)25)21-22-19(27-23-21)13-26-18-5-3-4-15(2)10-18/h3-10,16H,11-13H2,1-2H3
InChIKeyDFPWPOCYEGVVKZ-UHFFFAOYSA-N
XLogP3.79
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247
(4R)-4-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-1-phenylpyrrolidin-2-one
CID 100691836
(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 125137903
4-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 91906748
1-[4-[(3-fluorophenyl)methoxy]phenyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 67011889
(4R)-4-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 98777829
(4R)-1-(4-methylphenyl)-4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 99741952
(4R)-4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742036
(4R)-1-(4-methylphenyl)-4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 94199968
(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99741958
(4R)-4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 94200000
(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742075

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 91906730) is 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3noc(COc4cccc(C)c4)n3)CC2=O)cc1.
What is the InChIKey of 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is DFPWPOCYEGVVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-6-8-17(9-7-14)24-12-16(11-20(24)25)21-22-19(27-23-21)13-26-18-5-3-4-15(2)10-18/h3-10,16H,11-13H2,1-2H3.
What are the key properties of 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 363.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 91906730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).