1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone

C26H20ClN3O2 — CID 22576981

IUPAC1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)OC1(C)c1ccccc1Cl
InChIInChI=1S/C26H20ClN3O2/c1-17(31)30-26(2,21-13-7-8-14-22(21)27)32-25(29-30)20-16-24(18-10-4-3-5-11-18)28-23-15-9-6-12-19(20)23/h3-16H,1-2H3
InChIKeySZUSAPLAEDMPRG-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.97
Rot. Bonds3

About 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22576981) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22576981
Molecular FormulaC26H20ClN3O2
Molecular Weight441.92 g/mol
Exact Mass441.12
IUPAC Name1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)OC1(C)c1ccccc1Cl
InChIInChI=1S/C26H20ClN3O2/c1-17(31)30-26(2,21-13-7-8-14-22(21)27)32-25(29-30)20-16-24(18-10-4-3-5-11-18)28-23-15-9-6-12-19(20)23/h3-16H,1-2H3
InChIKeySZUSAPLAEDMPRG-UHFFFAOYSA-N
XLogP5.97
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone (CID 22576981) is 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)OC1(C)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is SZUSAPLAEDMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-17(31)30-26(2,21-13-7-8-14-22(21)27)32-25(29-30)20-16-24(18-10-4-3-5-11-18)28-23-15-9-6-12-19(20)23/h3-16H,1-2H3.
What are the key properties of 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 441.92 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22576981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).