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

C27H21Cl2IN2O5 — CID 21377851

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

(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377851) has the molecular formula C27H21Cl2IN2O5 and a molecular weight of 651.28 g/mol. Its IUPAC name is (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 21377851
• Molecular Formula: C27H21Cl2IN2O5
• Molecular Weight: 651.28 g/mol
• Exact Mass: 649.99
• IUPAC Name: (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H21Cl2IN2O5/c1-3-36-23-13-17(12-21(30)24(23)37-14-16-8-9-19(28)20(29)11-16)10-18-25(33)31-27(35)32(26(18)34)22-7-5-4-6-15(22)2/h4-13H,3,14H2,1-2H3,(H,31,33,35)/b18-10+
• InChIKey: NRAJKMLUOAKFLA-VCHYOVAHSA-N
• XLogP: 6.55
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.28
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377851) is (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is NRAJKMLUOAKFLA-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H21Cl2IN2O5/c1-3-36-23-13-17(12-21(30)24(23)37-14-16-8-9-19(28)20(29)11-16)10-18-25(33)31-27(35)32(26(18)34)22-7-5-4-6-15(22)2/h4-13H,3,14H2,1-2H3,(H,31,33,35)/b18-10+.

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

(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 651.28 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).