2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

C31H29FIN3O8 — CID 124601072

About 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 124601072) has the molecular formula C31H29FIN3O8 and a molecular weight of 717.49 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 124601072
• Molecular Formula: C31H29FIN3O8
• Molecular Weight: 717.49 g/mol
• Exact Mass: 717.10
• IUPAC Name: 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(F)cc4)c(OCC)c3)C2=O)c1
• InChI: InChI=1S/C31H29FIN3O8/c1-4-41-21-11-12-25(42-5-2)24(16-21)36-30(39)22(29(38)35-31(36)40)13-18-14-23(33)28(26(15-18)43-6-3)44-17-27(37)34-20-9-7-19(32)8-10-20/h7-16H,4-6,17H2,1-3H3,(H,34,37)(H,35,38,40)/b22-13+
• InChIKey: LIISOHYTAJDZNO-LPYMAVHISA-N
• XLogP: 5.31
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.49
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (CID 124601072) is 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(F)cc4)c(OCC)c3)C2=O)c1.

What is the InChIKey of 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is LIISOHYTAJDZNO-LPYMAVHISA-N. The full InChI is InChI=1S/C31H29FIN3O8/c1-4-41-21-11-12-25(42-5-2)24(16-21)36-30(39)22(29(38)35-31(36)40)13-18-14-23(33)28(26(15-18)43-6-3)44-17-27(37)34-20-9-7-19(32)8-10-20/h7-16H,4-6,17H2,1-3H3,(H,34,37)(H,35,38,40)/b22-13+.

What are the key properties of 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 717.49 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 124601072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).