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

C26H20ClIN2O5 — CID 98077864

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

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 98077864) has the molecular formula C26H20ClIN2O5 and a molecular weight of 602.81 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 98077864
• Molecular Formula: C26H20ClIN2O5
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.01
• IUPAC Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H20ClIN2O5/c1-2-34-22-14-16(13-21(28)23(22)35-15-17-8-6-7-11-20(17)27)12-19-24(31)29-26(33)30(25(19)32)18-9-4-3-5-10-18/h3-14H,2,15H2,1H3,(H,29,31,33)/b19-12-
• InChIKey: FUBXHSKISZHREG-UNOMPAQXSA-N
• XLogP: 5.59
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	5.59
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 (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 98077864) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1Cl.

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

The InChIKey is FUBXHSKISZHREG-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H20ClIN2O5/c1-2-34-22-14-16(13-21(28)23(22)35-15-17-8-6-7-11-20(17)27)12-19-24(31)29-26(33)30(25(19)32)18-9-4-3-5-10-18/h3-14H,2,15H2,1H3,(H,29,31,33)/b19-12-.

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

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 602.81 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98077864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).