2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole

C24H24N2O — CID 163813514

IUPAC2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCc1ccc(C2=CCC(c3nnc(-c4ccccc4)o3)C=C2)cc1
InChIInChI=1S/C24H24N2O/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)24-26-25-23(27-24)21-8-5-4-6-9-21/h4-6,8-16,22H,2-3,7,17H2,1H3
InChIKeyNPICQVCWPGFXMJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.21
Rot. Bonds6

About 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole

2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 163813514) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID163813514
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCc1ccc(C2=CCC(c3nnc(-c4ccccc4)o3)C=C2)cc1
InChIInChI=1S/C24H24N2O/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)24-26-25-23(27-24)21-8-5-4-6-9-21/h4-6,8-16,22H,2-3,7,17H2,1H3
InChIKeyNPICQVCWPGFXMJ-UHFFFAOYSA-N
XLogP6.21
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole (CID 163813514) is 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole is CCCCc1ccc(C2=CCC(c3nnc(-c4ccccc4)o3)C=C2)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NPICQVCWPGFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)24-26-25-23(27-24)21-8-5-4-6-9-21/h4-6,8-16,22H,2-3,7,17H2,1H3.
What are the key properties of 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole?
2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 356.47 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 163813514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).