(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

C36H31BrN2O6 — CID 126070506

About (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126070506) has the molecular formula C36H31BrN2O6 and a molecular weight of 667.56 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126070506
• Molecular Formula: C36H31BrN2O6
• Molecular Weight: 667.56 g/mol
• Exact Mass: 666.14
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C36H31BrN2O6/c1-3-8-27-19-26(21-32(43-4-2)33(27)45-23-25-11-13-28(37)14-12-25)20-31-34(40)38-36(42)39(35(31)41)29-15-17-30(18-16-29)44-22-24-9-6-5-7-10-24/h3,5-7,9-21H,1,4,8,22-23H2,2H3,(H,38,40,42)/b31-20+
• InChIKey: BSXCPWDFLPUMLZ-AJBULDERSA-N
• XLogP: 7.40
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.56
LogP ≤ 5	7.40
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': 'isolated_alkene', '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 (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126070506) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is BSXCPWDFLPUMLZ-AJBULDERSA-N. The full InChI is InChI=1S/C36H31BrN2O6/c1-3-8-27-19-26(21-32(43-4-2)33(27)45-23-25-11-13-28(37)14-12-25)20-31-34(40)38-36(42)39(35(31)41)29-15-17-30(18-16-29)44-22-24-9-6-5-7-10-24/h3,5-7,9-21H,1,4,8,22-23H2,2H3,(H,38,40,42)/b31-20+.

What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 667.56 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126070506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).