2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

C22H26N4O — CID 50976029

IUPAC2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCC(C)=CCC/C(C)=C/c1c(-c2ccccc2)ncn1Cc1nnc(C)o1
InChIInChI=1S/C22H26N4O/c1-16(2)9-8-10-17(3)13-20-22(19-11-6-5-7-12-19)23-15-26(20)14-21-25-24-18(4)27-21/h5-7,9,11-13,15H,8,10,14H2,1-4H3/b17-13+
InChIKeyBVOLWVCIMDBRRG-GHRIWEEISA-N
MW362.48 g/mol
LogP5.44
Rot. Bonds7

About 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 50976029) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID50976029
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCC(C)=CCC/C(C)=C/c1c(-c2ccccc2)ncn1Cc1nnc(C)o1
InChIInChI=1S/C22H26N4O/c1-16(2)9-8-10-17(3)13-20-22(19-11-6-5-7-12-19)23-15-26(20)14-21-25-24-18(4)27-21/h5-7,9,11-13,15H,8,10,14H2,1-4H3/b17-13+
InChIKeyBVOLWVCIMDBRRG-GHRIWEEISA-N
XLogP5.44
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 50976029) is 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is CC(C)=CCC/C(C)=C/c1c(-c2ccccc2)ncn1Cc1nnc(C)o1.
What is the InChIKey of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is BVOLWVCIMDBRRG-GHRIWEEISA-N. The full InChI is InChI=1S/C22H26N4O/c1-16(2)9-8-10-17(3)13-20-22(19-11-6-5-7-12-19)23-15-26(20)14-21-25-24-18(4)27-21/h5-7,9,11-13,15H,8,10,14H2,1-4H3/b17-13+.
What are the key properties of 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 362.48 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenylimidazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 50976029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).