1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole

C27H39N3O4 — CID 53318285

IUPAC1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
SMILESCOc1cc(-n2cc(COC/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)cc(OC)c1OC
InChIInChI=1S/C27H39N3O4/c1-20(2)10-8-11-21(3)12-9-13-22(4)14-15-34-19-23-18-30(29-28-23)24-16-25(31-5)27(33-7)26(17-24)32-6/h10,12,14,16-18H,8-9,11,13,15,19H2,1-7H3/b21-12+,22-14+
InChIKeyAHKKRAKJEPQCSG-QRCIITMISA-N
MW469.63 g/mol
LogP6.23
Rot. Bonds14

About 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole

1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole (PubChem CID 53318285) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
PubChem CID53318285
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole
SMILESCOc1cc(-n2cc(COC/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)cc(OC)c1OC
InChIInChI=1S/C27H39N3O4/c1-20(2)10-8-11-21(3)12-9-13-22(4)14-15-34-19-23-18-30(29-28-23)24-16-25(31-5)27(33-7)26(17-24)32-6/h10,12,14,16-18H,8-9,11,13,15,19H2,1-7H3/b21-12+,22-14+
InChIKeyAHKKRAKJEPQCSG-QRCIITMISA-N
XLogP6.23
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole (CID 53318285) is 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole is COc1cc(-n2cc(COC/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
The InChIKey is AHKKRAKJEPQCSG-QRCIITMISA-N. The full InChI is InChI=1S/C27H39N3O4/c1-20(2)10-8-11-21(3)12-9-13-22(4)14-15-34-19-23-18-30(29-28-23)24-16-25(31-5)27(33-7)26(17-24)32-6/h10,12,14,16-18H,8-9,11,13,15,19H2,1-7H3/b21-12+,22-14+.
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole?
1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole has a molecular weight of 469.63 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]methyl]triazole is sourced from PubChem (CID 53318285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).