(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one

C34H39BrN2O3 — CID 46496790

About (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one

(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one (PubChem CID 46496790) has the molecular formula C34H39BrN2O3 and a molecular weight of 603.60 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
• PubChem CID: 46496790
• Molecular Formula: C34H39BrN2O3
• Molecular Weight: 603.60 g/mol
• Exact Mass: 602.21
• IUPAC Name: (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
• SMILES: CCCCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccc(OCCCC)cc2)cc1
• InChI: InChI=1S/C34H39BrN2O3/c1-3-5-7-8-9-10-24-40-31-21-17-29(18-22-31)37-33(27-13-19-30(20-14-27)39-23-6-4-2)36-32(34(37)38)25-26-11-15-28(35)16-12-26/h11-22,25H,3-10,23-24H2,1-2H3/b32-25-
• InChIKey: OFWPTHSQBCIREN-MKCFTUBBSA-N
• XLogP: 9.20
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'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 (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?

The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one (CID 46496790) is (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one.

What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?

The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one is CCCCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccc(OCCCC)cc2)cc1.

What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?

The InChIKey is OFWPTHSQBCIREN-MKCFTUBBSA-N. The full InChI is InChI=1S/C34H39BrN2O3/c1-3-5-7-8-9-10-24-40-31-21-17-29(18-22-31)37-33(27-13-19-30(20-14-27)39-23-6-4-2)36-32(34(37)38)25-26-11-15-28(35)16-12-26/h11-22,25H,3-10,23-24H2,1-2H3/b32-25-.

What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?

(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one has a molecular weight of 603.60 g/mol, XLogP of 9.20, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one is sourced from PubChem (CID 46496790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).