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

C28H23Cl2IN2O6 — CID 124601192

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

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124601192) has the molecular formula C28H23Cl2IN2O6 and a molecular weight of 681.31 g/mol. Its IUPAC name is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601192
• Molecular Formula: C28H23Cl2IN2O6
• Molecular Weight: 681.31 g/mol
• Exact Mass: 680.00
• IUPAC Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(I)c3)C2=O)c1
• InChI: InChI=1S/C28H23Cl2IN2O6/c1-3-37-19-8-10-25(38-4-2)23(14-19)33-27(35)20(26(34)32-28(33)36)11-16-5-9-24(22(31)12-16)39-15-17-6-7-18(29)13-21(17)30/h5-14H,3-4,15H2,1-2H3,(H,32,34,36)/b20-11+
• InChIKey: VUDQVKZYSSCQSF-RGVLZGJSSA-N
• XLogP: 6.64
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.31
LogP ≤ 5	6.64
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': '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)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 124601192) is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(I)c3)C2=O)c1.

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

The InChIKey is VUDQVKZYSSCQSF-RGVLZGJSSA-N. The full InChI is InChI=1S/C28H23Cl2IN2O6/c1-3-37-19-8-10-25(38-4-2)23(14-19)33-27(35)20(26(34)32-28(33)36)11-16-5-9-24(22(31)12-16)39-15-17-6-7-18(29)13-21(17)30/h5-14H,3-4,15H2,1-2H3,(H,32,34,36)/b20-11+.

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

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 681.31 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).