2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C40H36Br2N4O4 — CID 4874714

About 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 4874714) has the molecular formula C40H36Br2N4O4 and a molecular weight of 796.56 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 4874714
• Molecular Formula: C40H36Br2N4O4
• Molecular Weight: 796.56 g/mol
• Exact Mass: 794.11
• IUPAC Name: 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(C=C2N=C(c3ccccc3Br)N(CCCCCCN3C(=O)C(=Cc4ccc(OC)cc4)N=C3c3ccccc3Br)C2=O)cc1
• InChI: InChI=1S/C40H36Br2N4O4/c1-49-29-19-15-27(16-20-29)25-35-39(47)45(37(43-35)31-11-5-7-13-33(31)41)23-9-3-4-10-24-46-38(32-12-6-8-14-34(32)42)44-36(40(46)48)26-28-17-21-30(50-2)22-18-28/h5-8,11-22,25-26H,3-4,9-10,23-24H2,1-2H3
• InChIKey: PGIYQXKLAFCWEJ-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.56
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 4874714) is 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(C=C2N=C(c3ccccc3Br)N(CCCCCCN3C(=O)C(=Cc4ccc(OC)cc4)N=C3c3ccccc3Br)C2=O)cc1.

What is the InChIKey of 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is PGIYQXKLAFCWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Br2N4O4/c1-49-29-19-15-27(16-20-29)25-35-39(47)45(37(43-35)31-11-5-7-13-33(31)41)23-9-3-4-10-24-46-38(32-12-6-8-14-34(32)42)44-36(40(46)48)26-28-17-21-30(50-2)22-18-28/h5-8,11-22,25-26H,3-4,9-10,23-24H2,1-2H3.

What are the key properties of 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 796.56 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 4874714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).