2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C33H39N3O2 — CID 59016230

About 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 59016230) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• PubChem CID: 59016230
• Molecular Formula: C33H39N3O2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.30
• IUPAC Name: 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• SMILES: Cc1ccc(/N=c2/n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccn2Cc2ccccc2)cc1
• InChI: InChI=1S/C33H39N3O2/c1-23-13-15-26(16-14-23)34-31-35(21-24-11-9-8-10-12-24)17-18-36(31)22-29(37)25-19-27(32(2,3)4)30(38)28(20-25)33(5,6)7/h8-20,38H,21-22H2,1-7H3/b34-31+
• InChIKey: KNCDARDBSCXMIP-WUVHBKSUSA-N
• XLogP: 7.06
• TPSA: 59.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The IUPAC name of 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 59016230) is 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

What is the SMILES notation for 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The canonical SMILES for 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is Cc1ccc(/N=c2/n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccn2Cc2ccccc2)cc1.

What is the InChIKey of 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The InChIKey is KNCDARDBSCXMIP-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-23-13-15-26(16-14-23)34-31-35(21-24-11-9-8-10-12-24)17-18-36(31)22-29(37)25-19-27(32(2,3)4)30(38)28(20-25)33(5,6)7/h8-20,38H,21-22H2,1-7H3/b34-31+.

What are the key properties of 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 509.69 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-2-(4-methylphenyl)iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 59016230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).