2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole

C25H35N3O2 — CID 135185378

About 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole

2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole (PubChem CID 135185378) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole.

Molecular Properties

• Compound Name: 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
• PubChem CID: 135185378
• Molecular Formula: C25H35N3O2
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.27
• IUPAC Name: 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
• SMILES: CCCCOc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1OC
• InChI: InChI=1S/C25H35N3O2/c1-8-9-14-30-22-16-18(25(5,6)17-24(2,3)4)15-21(23(22)29-7)28-26-19-12-10-11-13-20(19)27-28/h10-13,15-16H,8-9,14,17H2,1-7H3
• InChIKey: ACHURIRSLBLQMA-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?

The IUPAC name of 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole (CID 135185378) is 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole.

What is the SMILES notation for 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?

The canonical SMILES for 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole is CCCCOc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1OC.

What is the InChIKey of 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?

The InChIKey is ACHURIRSLBLQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-8-9-14-30-22-16-18(25(5,6)17-24(2,3)4)15-21(23(22)29-7)28-26-19-12-10-11-13-20(19)27-28/h10-13,15-16H,8-9,14,17H2,1-7H3.

What are the key properties of 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole?

2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole has a molecular weight of 409.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole is sourced from PubChem (CID 135185378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).