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

C21H23FN2O — CID 146324557

IUPAC2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCc1ccc(F)c(Cc2nnc(CCc3ccccc3C(C)C)o2)c1
InChIInChI=1S/C21H23FN2O/c1-14(2)18-7-5-4-6-16(18)9-11-20-23-24-21(25-20)13-17-12-15(3)8-10-19(17)22/h4-8,10,12,14H,9,11,13H2,1-3H3
InChIKeyRIFRRKWWPNEVIW-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.02
Rot. Bonds6

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

2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole (PubChem CID 146324557) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole
PubChem CID146324557
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCc1ccc(F)c(Cc2nnc(CCc3ccccc3C(C)C)o2)c1
InChIInChI=1S/C21H23FN2O/c1-14(2)18-7-5-4-6-16(18)9-11-20-23-24-21(25-20)13-17-12-15(3)8-10-19(17)22/h4-8,10,12,14H,9,11,13H2,1-3H3
InChIKeyRIFRRKWWPNEVIW-UHFFFAOYSA-N
XLogP5.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole (CID 146324557) is 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole is Cc1ccc(F)c(Cc2nnc(CCc3ccccc3C(C)C)o2)c1.
What is the InChIKey of 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
The InChIKey is RIFRRKWWPNEVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-14(2)18-7-5-4-6-16(18)9-11-20-23-24-21(25-20)13-17-12-15(3)8-10-19(17)22/h4-8,10,12,14H,9,11,13H2,1-3H3.
What are the key properties of 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole?
2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole has a molecular weight of 338.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylphenyl)methyl]-5-[2-(2-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146324557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).