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

C30H29IN2O7 — CID 124601152

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

(5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601152) has the molecular formula C30H29IN2O7 and a molecular weight of 656.47 g/mol. Its IUPAC name is (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601152
• Molecular Formula: C30H29IN2O7
• Molecular Weight: 656.47 g/mol
• Exact Mass: 656.10
• IUPAC Name: (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)c(OCC)c3)C2=O)c1
• InChI: InChI=1S/C30H29IN2O7/c1-4-37-22-12-14-25(38-5-2)24(17-22)33-29(35)23(28(34)32-30(33)36)15-20-9-13-26(27(16-20)39-6-3)40-18-19-7-10-21(31)11-8-19/h7-17H,4-6,18H2,1-3H3,(H,32,34,36)/b23-15+
• InChIKey: ORTKFKAURGSQAJ-HZHRSRAPSA-N
• XLogP: 5.73
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.47
LogP ≤ 5	5.73
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': 'iodine', '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)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601152) is (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)c(OCC)c3)C2=O)c1.

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

The InChIKey is ORTKFKAURGSQAJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C30H29IN2O7/c1-4-37-22-12-14-25(38-5-2)24(17-22)33-29(35)23(28(34)32-30(33)36)15-20-9-13-26(27(16-20)39-6-3)40-18-19-7-10-21(31)11-8-19/h7-17H,4-6,18H2,1-3H3,(H,32,34,36)/b23-15+.

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

(5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 656.47 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).