3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole

C42H42N6O3 — CID 59882748

IUPAC3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCCC(C)c1ccc(-c2nc(-c3cc(-c4noc(-c5ccc(C(C)CC)cc5)n4)cc(-c4noc(-c5ccc(C(C)CC)cc5)n4)c3)no2)cc1
InChIInChI=1S/C42H42N6O3/c1-7-25(4)28-10-16-31(17-11-28)40-43-37(46-49-40)34-22-35(38-44-41(50-47-38)32-18-12-29(13-19-32)26(5)8-2)24-36(23-34)39-45-42(51-48-39)33-20-14-30(15-21-33)27(6)9-3/h10-27H,7-9H2,1-6H3
InChIKeyGCSBHEVGNJUASI-UHFFFAOYSA-N
MW678.84 g/mol
LogP11.38
Rot. Bonds12

About 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole

3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole (PubChem CID 59882748) has the molecular formula C42H42N6O3 and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole
PubChem CID59882748
Molecular FormulaC42H42N6O3
Molecular Weight678.84 g/mol
Exact Mass678.33
IUPAC Name3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCCC(C)c1ccc(-c2nc(-c3cc(-c4noc(-c5ccc(C(C)CC)cc5)n4)cc(-c4noc(-c5ccc(C(C)CC)cc5)n4)c3)no2)cc1
InChIInChI=1S/C42H42N6O3/c1-7-25(4)28-10-16-31(17-11-28)40-43-37(46-49-40)34-22-35(38-44-41(50-47-38)32-18-12-29(13-19-32)26(5)8-2)24-36(23-34)39-45-42(51-48-39)33-20-14-30(15-21-33)27(6)9-3/h10-27H,7-9H2,1-6H3
InChIKeyGCSBHEVGNJUASI-UHFFFAOYSA-N
XLogP11.38
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(2-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 3241690
3-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412882
5-(1-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 659576
3-Phenyl-5-(2-phenylphenyl)-1,2,4-oxadiazole
CID 976058
3-Phenyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 2742618
3-[4-(3-Methyl-1,2,4-oxadiazol-5-YL)phenyl]-5-phenyl-1,2,4-oxadiazole
CID 16031759
6-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)hexanoic acid
CID 44412827
2-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)acetic acid
CID 44412854
4-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)butanoic acid
CID 44412883
5-(4-Cyclohexylphenyl)-3-o-tolyl-1,2,4-oxadiazole
CID 44412908
4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylbenzoic acid
CID 44412962
5-(1,1'-Biphenyl-4-yl)-3-propyl-1,2,4-oxadiazole
CID 3243880

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole (CID 59882748) is 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole is CCC(C)c1ccc(-c2nc(-c3cc(-c4noc(-c5ccc(C(C)CC)cc5)n4)cc(-c4noc(-c5ccc(C(C)CC)cc5)n4)c3)no2)cc1.
What is the InChIKey of 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is GCSBHEVGNJUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O3/c1-7-25(4)28-10-16-31(17-11-28)40-43-37(46-49-40)34-22-35(38-44-41(50-47-38)32-18-12-29(13-19-32)26(5)8-2)24-36(23-34)39-45-42(51-48-39)33-20-14-30(15-21-33)27(6)9-3/h10-27H,7-9H2,1-6H3.
What are the key properties of 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole?
3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 678.84 g/mol, XLogP of 11.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59882748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).