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

C42H42N4O6 — CID 4874701

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

2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 4874701) has the molecular formula C42H42N4O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 4874701
• Molecular Formula: C42H42N4O6
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.31
• IUPAC Name: 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(C=C2N=C(c3ccccc3OC)N(CCCCCCN3C(=O)C(=Cc4ccc(OC)cc4)N=C3c3ccccc3OC)C2=O)cc1
• InChI: InChI=1S/C42H42N4O6/c1-49-31-21-17-29(18-22-31)27-35-41(47)45(39(43-35)33-13-7-9-15-37(33)51-3)25-11-5-6-12-26-46-40(34-14-8-10-16-38(34)52-4)44-36(42(46)48)28-30-19-23-32(50-2)24-20-30/h7-10,13-24,27-28H,5-6,11-12,25-26H2,1-4H3
• InChIKey: WMBTXOFUPNKEMQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 102.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 4874701) is 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

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

The canonical SMILES for 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(C=C2N=C(c3ccccc3OC)N(CCCCCCN3C(=O)C(=Cc4ccc(OC)cc4)N=C3c3ccccc3OC)C2=O)cc1.

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

The InChIKey is WMBTXOFUPNKEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O6/c1-49-31-21-17-29(18-22-31)27-35-41(47)45(39(43-35)33-13-7-9-15-37(33)51-3)25-11-5-6-12-26-46-40(34-14-8-10-16-38(34)52-4)44-36(42(46)48)28-30-19-23-32(50-2)24-20-30/h7-10,13-24,27-28H,5-6,11-12,25-26H2,1-4H3.

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

2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 698.82 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 4874701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).