(4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C23H24ClN3O3 — CID 91888610

IUPAC(4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2c2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C23H24ClN3O3/c1-2-3-15-29-17-12-10-16(11-13-17)23(28)27-14-6-9-20(27)22-25-21(26-30-22)18-7-4-5-8-19(18)24/h4-5,7-8,10-13,20H,2-3,6,9,14-15H2,1H3
InChIKeyNLPHZILPMDWFRZ-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.55
Rot. Bonds7

About (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

(4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 91888610) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID91888610
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCC2c2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C23H24ClN3O3/c1-2-3-15-29-17-12-10-16(11-13-17)23(28)27-14-6-9-20(27)22-25-21(26-30-22)18-7-4-5-8-19(18)24/h4-5,7-8,10-13,20H,2-3,6,9,14-15H2,1H3
InChIKeyNLPHZILPMDWFRZ-UHFFFAOYSA-N
XLogP5.55
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 125127290
[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 91888614
(4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7289199
[(2S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 91916551
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 91888620
(4-pentylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7331197
[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 7288453
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 125127100
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034
(4-ethylphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813101
(4-ethylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4018131

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 91888610) is (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCC2c2nc(-c3ccccc3Cl)no2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NLPHZILPMDWFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-2-3-15-29-17-12-10-16(11-13-17)23(28)27-14-6-9-20(27)22-25-21(26-30-22)18-7-4-5-8-19(18)24/h4-5,7-8,10-13,20H,2-3,6,9,14-15H2,1H3.
What are the key properties of (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
(4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 425.92 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91888610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).