1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C32H31BrN2O6 — CID 3541529

About 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3541529) has the molecular formula C32H31BrN2O6 and a molecular weight of 619.51 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3541529
• Molecular Formula: C32H31BrN2O6
• Molecular Weight: 619.51 g/mol
• Exact Mass: 618.14
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C32H31BrN2O6/c1-39-29-20-21(19-27-30(36)34-32(38)35(31(27)37)25-12-10-24(33)11-13-25)7-16-28(29)41-18-17-40-26-14-8-23(9-15-26)22-5-3-2-4-6-22/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,34,36,38)
• InChIKey: WDQHLGLAYPZSQL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3541529) is 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1.

What is the InChIKey of 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is WDQHLGLAYPZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O6/c1-39-29-20-21(19-27-30(36)34-32(38)35(31(27)37)25-12-10-24(33)11-13-25)7-16-28(29)41-18-17-40-26-14-8-23(9-15-26)22-5-3-2-4-6-22/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,34,36,38).

What are the key properties of 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 619.51 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3541529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).