3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol

C35H47N3O4 — CID 135226571

About 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol

3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol (PubChem CID 135226571) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol.

Molecular Properties

• Compound Name: 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
• PubChem CID: 135226571
• Molecular Formula: C35H47N3O4
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.36
• IUPAC Name: 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OCCOCCOCc1cn(Cc2ccccc2)nn1
• InChI: InChI=1S/C35H47N3O4/c1-5-6-8-13-29-21-33(39)35(32-20-27(4)14-15-31(32)26(2)3)34(22-29)42-19-18-40-16-17-41-25-30-24-38(37-36-30)23-28-11-9-7-10-12-28/h7,9-12,20-22,24,31-32,39H,2,5-6,8,13-19,23,25H2,1,3-4H3
• InChIKey: JSEADNGNCXBXLT-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 78.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The IUPAC name of 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol (CID 135226571) is 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol.

What is the SMILES notation for 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The canonical SMILES for 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OCCOCCOCc1cn(Cc2ccccc2)nn1.

What is the InChIKey of 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The InChIKey is JSEADNGNCXBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-5-6-8-13-29-21-33(39)35(32-20-27(4)14-15-31(32)26(2)3)34(22-29)42-19-18-40-16-17-41-25-30-24-38(37-36-30)23-28-11-9-7-10-12-28/h7,9-12,20-22,24,31-32,39H,2,5-6,8,13-19,23,25H2,1,3-4H3.

What are the key properties of 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol has a molecular weight of 573.78 g/mol, XLogP of 7.39, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(1-benzyltriazol-4-yl)methoxy]ethoxy]ethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol is sourced from PubChem (CID 135226571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).