2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole

C29H32N2O2 — CID 59358176

IUPAC2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole
SMILESCCC(Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1)OC
InChIInChI=1S/C29H32N2O2/c1-6-26(32-5)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)27-30-31-28(33-27)24-15-17-25(18-16-24)29(2,3)4/h7-18,26H,6,19H2,1-5H3
InChIKeyJQUMCZSIWCUYQK-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.34
Rot. Bonds7

About 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 59358176) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole
PubChem CID59358176
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole
SMILESCCC(Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1)OC
InChIInChI=1S/C29H32N2O2/c1-6-26(32-5)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)27-30-31-28(33-27)24-15-17-25(18-16-24)29(2,3)4/h7-18,26H,6,19H2,1-5H3
InChIKeyJQUMCZSIWCUYQK-UHFFFAOYSA-N
XLogP7.34
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole (CID 59358176) is 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole is CCC(Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1)OC.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is JQUMCZSIWCUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-6-26(32-5)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)27-30-31-28(33-27)24-15-17-25(18-16-24)29(2,3)4/h7-18,26H,6,19H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 440.59 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-[4-(2-methoxybutyl)phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 59358176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).