4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole

C24H33N3O — CID 25258693

IUPAC4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
SMILESCOc1cccc(-c2cn(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C24H33N3O/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-27-18-24(25-26-27)22-13-8-14-23(17-22)28-5/h8-9,11,13-15,17-18H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyADOYWOTVMOVYFV-JAGDBARYSA-N
MW379.55 g/mol
LogP6.37
Rot. Bonds10

About 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole

4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole (PubChem CID 25258693) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
PubChem CID25258693
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
SMILESCOc1cccc(-c2cn(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C24H33N3O/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-27-18-24(25-26-27)22-13-8-14-23(17-22)28-5/h8-9,11,13-15,17-18H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyADOYWOTVMOVYFV-JAGDBARYSA-N
XLogP6.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole?
The IUPAC name of 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole (CID 25258693) is 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole?
The canonical SMILES for 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole is COc1cccc(-c2cn(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole?
The InChIKey is ADOYWOTVMOVYFV-JAGDBARYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-27-18-24(25-26-27)22-13-8-14-23(17-22)28-5/h8-9,11,13-15,17-18H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+.
What are the key properties of 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole?
4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole has a molecular weight of 379.55 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole is sourced from PubChem (CID 25258693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).