(5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

C31H31BrN2O7 — CID 124532146

About (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532146) has the molecular formula C31H31BrN2O7 and a molecular weight of 623.50 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532146
• Molecular Formula: C31H31BrN2O7
• Molecular Weight: 623.50 g/mol
• Exact Mass: 622.13
• IUPAC Name: (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(OCC)c(OCc4cccc(C)c4)cc3Br)C2=O)c1
• InChI: InChI=1S/C31H31BrN2O7/c1-5-38-22-11-12-26(39-6-2)25(16-22)34-30(36)23(29(35)33-31(34)37)14-21-15-27(40-7-3)28(17-24(21)32)41-18-20-10-8-9-19(4)13-20/h8-17H,5-7,18H2,1-4H3,(H,33,35,37)/b23-14+
• InChIKey: QZOVGJFYBPDPOI-OEAKJJBVSA-N
• XLogP: 6.20
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.50
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 124532146) is (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(OCC)c(OCc4cccc(C)c4)cc3Br)C2=O)c1.

What is the InChIKey of (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is QZOVGJFYBPDPOI-OEAKJJBVSA-N. The full InChI is InChI=1S/C31H31BrN2O7/c1-5-38-22-11-12-26(39-6-2)25(16-22)34-30(36)23(29(35)33-31(34)37)14-21-15-27(40-7-3)28(17-24(21)32)41-18-20-10-8-9-19(4)13-20/h8-17H,5-7,18H2,1-4H3,(H,33,35,37)/b23-14+.

What are the key properties of (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 623.50 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).