1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

C31H36N2O2 — CID 16996236

About 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (PubChem CID 16996236) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
• PubChem CID: 16996236
• Molecular Formula: C31H36N2O2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.28
• IUPAC Name: 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
• SMILES: C=CCc1ccc(OCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H36N2O2/c1-6-9-24-14-17-29(30(21-24)34-5)35-19-18-33-28-11-8-7-10-27(28)32-31(33)23(4)26-15-12-25(13-16-26)20-22(2)3/h6-8,10-17,21-23H,1,9,18-20H2,2-5H3
• InChIKey: AMWJELJQJZIXMO-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The IUPAC name of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (CID 16996236) is 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

What is the SMILES notation for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The canonical SMILES for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is C=CCc1ccc(OCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The InChIKey is AMWJELJQJZIXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-6-9-24-14-17-29(30(21-24)34-5)35-19-18-33-28-11-8-7-10-27(28)32-31(33)23(4)26-15-12-25(13-16-26)20-22(2)3/h6-8,10-17,21-23H,1,9,18-20H2,2-5H3.

What are the key properties of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole has a molecular weight of 468.64 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is sourced from PubChem (CID 16996236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).