4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline

C30H27N3O — CID 102175610

IUPAC4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CC#Cc2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1
InChIInChI=1S/C30H27N3O/c1-30(2,3)26-18-16-25(17-19-26)29-32-31-28(34-29)24-14-10-22(11-15-24)8-6-7-9-23-12-20-27(21-13-23)33(4)5/h10-21H,1-5H3
InChIKeyDAWUUYCSONTKFW-UHFFFAOYSA-N
MW445.57 g/mol
LogP6.17
Rot. Bonds3

About 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline

4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline (PubChem CID 102175610) has the molecular formula C30H27N3O and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline
PubChem CID102175610
Molecular FormulaC30H27N3O
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CC#Cc2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1
InChIInChI=1S/C30H27N3O/c1-30(2,3)26-18-16-25(17-19-26)29-32-31-28(34-29)24-14-10-22(11-15-24)8-6-7-9-23-12-20-27(21-13-23)33(4)5/h10-21H,1-5H3
InChIKeyDAWUUYCSONTKFW-UHFFFAOYSA-N
XLogP6.17
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984
4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 101044631
2-[4-[2-[2-[3,5-bis[2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]thiophen-2-yl]-5-[2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]thiophen-3-yl]ethynyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 101402638
4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N,N-dimethylaniline
CID 3692244
2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-iodophenyl]-1,3,4-oxadiazole
CID 11767205
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945
N,N-dimethyl-4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)aniline
CID 865622
N,N-dimethyl-4-[5-[4-(4-propylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 101081658
4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline
CID 132849862
2-phenyl-5-[4-(2-phenylethynyl)phenyl]-1,3,4-oxadiazole
CID 132584993
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
1-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]ethanol
CID 20846901

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline (CID 102175610) is 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#CC#Cc2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline?
The InChIKey is DAWUUYCSONTKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O/c1-30(2,3)26-18-16-25(17-19-26)29-32-31-28(34-29)24-14-10-22(11-15-24)8-6-7-9-23-12-20-27(21-13-23)33(4)5/h10-21H,1-5H3.
What are the key properties of 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline?
4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline has a molecular weight of 445.57 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline is sourced from PubChem (CID 102175610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).