methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole

C36H42N4O2 — CID 143218631

About methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole

methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole (PubChem CID 143218631) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole.

Molecular Properties

• Compound Name: methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole
• PubChem CID: 143218631
• Molecular Formula: C36H42N4O2
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.33
• IUPAC Name: methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole
• SMILES: C/C=C/C(C)c1nc2ccccc2n1C.CCCc1nc(C)c(C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
• InChI: InChI=1S/C23H26N2O2.C13H16N2/c1-5-8-22-24-16(2)17(3)25(22)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)23(26)27-4;1-4-7-10(2)13-14-11-8-5-6-9-12(11)15(13)3/h6-7,9-14H,5,8,15H2,1-4H3;4-10H,1-3H3/b;7-4+
• InChIKey: OYSKIXAJXMZTIO-DNLQIICGSA-N
• XLogP: 8.21
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole?

The IUPAC name of methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole (CID 143218631) is methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole.

What is the SMILES notation for methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole?

The canonical SMILES for methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole is C/C=C/C(C)c1nc2ccccc2n1C.CCCc1nc(C)c(C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.

What is the InChIKey of methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole?

The InChIKey is OYSKIXAJXMZTIO-DNLQIICGSA-N. The full InChI is InChI=1S/C23H26N2O2.C13H16N2/c1-5-8-22-24-16(2)17(3)25(22)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)23(26)27-4;1-4-7-10(2)13-14-11-8-5-6-9-12(11)15(13)3/h6-7,9-14H,5,8,15H2,1-4H3;4-10H,1-3H3/b;7-4+.

What are the key properties of methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole?

methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole has a molecular weight of 562.76 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole is sourced from PubChem (CID 143218631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).