(5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H20ClIN2O7 — CID 2272006

About (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2272006) has the molecular formula C22H20ClIN2O7 and a molecular weight of 586.77 g/mol. Its IUPAC name is (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 2272006
• Molecular Formula: C22H20ClIN2O7
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.00
• IUPAC Name: (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc(I)c1OC
• InChI: InChI=1S/C22H20ClIN2O7/c1-5-33-18-8-11(7-14(24)19(18)32-4)6-12-20(27)25-22(29)26(21(12)28)15-10-16(30-2)13(23)9-17(15)31-3/h6-10H,5H2,1-4H3,(H,25,27,29)/b12-6-
• InChIKey: BPCIXNCQWCUHJO-SDQBBNPISA-N
• XLogP: 4.04
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	4.04
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 (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2272006) is (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc(I)c1OC.

What is the InChIKey of (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is BPCIXNCQWCUHJO-SDQBBNPISA-N. The full InChI is InChI=1S/C22H20ClIN2O7/c1-5-33-18-8-11(7-14(24)19(18)32-4)6-12-20(27)25-22(29)26(21(12)28)15-10-16(30-2)13(23)9-17(15)31-3/h6-10H,5H2,1-4H3,(H,25,27,29)/b12-6-.

What are the key properties of (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 586.77 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-chloro-2,5-dimethoxyphenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2272006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).