1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole

C27H30ClN3O — CID 166627864

IUPAC1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole
SMILESC=C[C@@](C)(/C=C/c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1)CCC=C(C)C
InChIInChI=1S/C27H30ClN3O/c1-5-27(4,17-6-7-21(2)3)18-16-22-8-14-26(15-9-22)32-20-24-19-31(30-29-24)25-12-10-23(28)11-13-25/h5,7-16,18-19H,1,6,17,20H2,2-4H3/b18-16+/t27-/m1/s1
InChIKeyWUUWBWVDUFLSQC-DRTHVRHMSA-N
MW448.01 g/mol
LogP7.45
Rot. Bonds10

About 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole

1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole (PubChem CID 166627864) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole
PubChem CID166627864
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole
SMILESC=C[C@@](C)(/C=C/c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1)CCC=C(C)C
InChIInChI=1S/C27H30ClN3O/c1-5-27(4,17-6-7-21(2)3)18-16-22-8-14-26(15-9-22)32-20-24-19-31(30-29-24)25-12-10-23(28)11-13-25/h5,7-16,18-19H,1,6,17,20H2,2-4H3/b18-16+/t27-/m1/s1
InChIKeyWUUWBWVDUFLSQC-DRTHVRHMSA-N
XLogP7.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 57.45
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 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole (CID 166627864) is 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole is C=C[C@@](C)(/C=C/c1ccc(OCc2cn(-c3ccc(Cl)cc3)nn2)cc1)CCC=C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole?
The InChIKey is WUUWBWVDUFLSQC-DRTHVRHMSA-N. The full InChI is InChI=1S/C27H30ClN3O/c1-5-27(4,17-6-7-21(2)3)18-16-22-8-14-26(15-9-22)32-20-24-19-31(30-29-24)25-12-10-23(28)11-13-25/h5,7-16,18-19H,1,6,17,20H2,2-4H3/b18-16+/t27-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole?
1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole has a molecular weight of 448.01 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]triazole is sourced from PubChem (CID 166627864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).