2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole

C20H21ClN2O — CID 142316200

IUPAC2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccccc1CCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C20H21ClN2O/c1-14(2)18-9-4-3-7-16(18)10-11-19-22-23-20(24-19)13-15-6-5-8-17(21)12-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyUECLWFOPKKQFNJ-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.22
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole

2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole (PubChem CID 142316200) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole
PubChem CID142316200
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccccc1CCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C20H21ClN2O/c1-14(2)18-9-4-3-7-16(18)10-11-19-22-23-20(24-19)13-15-6-5-8-17(21)12-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyUECLWFOPKKQFNJ-UHFFFAOYSA-N
XLogP5.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole (CID 142316200) is 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole is CC(C)c1ccccc1CCc1nnc(Cc2cccc(Cl)c2)o1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
The InChIKey is UECLWFOPKKQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-14(2)18-9-4-3-7-16(18)10-11-19-22-23-20(24-19)13-15-6-5-8-17(21)12-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole has a molecular weight of 340.85 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142316200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).