2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

C21H20ClN3O4 — CID 7360540

IUPAC2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2noc([C@H]3CCCN3C(=O)COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H20ClN3O4/c1-27-17-5-2-4-14(12-17)20-23-21(29-24-20)18-6-3-11-25(18)19(26)13-28-16-9-7-15(22)8-10-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3/t18-/m1/s1
InChIKeyBVXJDSOIVOBKFU-GOSISDBHSA-N
MW413.86 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 7360540) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID7360540
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2noc([C@H]3CCCN3C(=O)COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H20ClN3O4/c1-27-17-5-2-4-14(12-17)20-23-21(29-24-20)18-6-3-11-25(18)19(26)13-28-16-9-7-15(22)8-10-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3/t18-/m1/s1
InChIKeyBVXJDSOIVOBKFU-GOSISDBHSA-N
XLogP4.14
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
2-(4-methylphenoxy)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 53206144
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 53206170
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 42760502
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
3-(3-methoxyphenyl)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 53206140
(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 7327453
N-[3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68691121
(2-fluorophenyl)-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7297309
N,N-diethyl-3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 68688139
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (CID 7360540) is 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is COc1cccc(-c2noc([C@H]3CCCN3C(=O)COc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BVXJDSOIVOBKFU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-27-17-5-2-4-14(12-17)20-23-21(29-24-20)18-6-3-11-25(18)19(26)13-28-16-9-7-15(22)8-10-16/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3/t18-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 413.86 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 7360540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).