(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C28H33IN2O7 — CID 126195780

About (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126195780) has the molecular formula C28H33IN2O7 and a molecular weight of 636.48 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126195780
• Molecular Formula: C28H33IN2O7
• Molecular Weight: 636.48 g/mol
• Exact Mass: 636.13
• IUPAC Name: (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(I)c(OCCC)c(OCC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C28H33IN2O7/c1-5-11-37-22-10-9-18(15-23(22)35-7-3)17-31-27(33)20(26(32)30-28(31)34)13-19-14-21(29)25(38-12-6-2)24(16-19)36-8-4/h9-10,13-16H,5-8,11-12,17H2,1-4H3,(H,30,32,34)/b20-13+
• InChIKey: HRKYSUKZWZAEMI-DEDYPNTBSA-N
• XLogP: 5.33
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	5.33
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)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126195780) is (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(I)c(OCCC)c(OCC)c3)C2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is HRKYSUKZWZAEMI-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H33IN2O7/c1-5-11-37-22-10-9-18(15-23(22)35-7-3)17-31-27(33)20(26(32)30-28(31)34)13-19-14-21(29)25(38-12-6-2)24(16-19)36-8-4/h9-10,13-16H,5-8,11-12,17H2,1-4H3,(H,30,32,34)/b20-13+.

What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 636.48 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126195780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).