2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

C21H20ClN3O3 — CID 91916617

IUPAC2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-27-18-10-9-14(12-16(18)22)13-19(26)25-11-5-8-17(25)21-23-20(24-28-21)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m0/s1
InChIKeyIFDAJVMAOWBHLM-KRWDZBQOSA-N
MW397.86 g/mol
LogP4.30
Rot. Bonds5

About 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91916617) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID91916617
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-27-18-10-9-14(12-16(18)22)13-19(26)25-11-5-8-17(25)21-23-20(24-28-21)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m0/s1
InChIKeyIFDAJVMAOWBHLM-KRWDZBQOSA-N
XLogP4.30
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125125950
2-(3-chloro-4-methoxyphenyl)-1-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91888728
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 125126931
1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 91888608
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
2-(2-chlorophenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 98042141
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839
1-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 125127150
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354
2-(3-methylphenyl)-1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 98042119

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (CID 91916617) is 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is IFDAJVMAOWBHLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-27-18-10-9-14(12-16(18)22)13-19(26)25-11-5-8-17(25)21-23-20(24-28-21)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m0/s1.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 397.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91916617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).