ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C24H23IN2O7 — CID 5347485

About ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 5347485) has the molecular formula C24H23IN2O7 and a molecular weight of 578.36 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 5347485
• Molecular Formula: C24H23IN2O7
• Molecular Weight: 578.36 g/mol
• Exact Mass: 578.05
• IUPAC Name: ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C24H23IN2O7/c1-4-32-19-12-15(11-18(25)21(19)34-13-20(28)33-5-2)10-17-22(29)26-24(31)27(23(17)30)16-8-6-14(3)7-9-16/h6-12H,4-5,13H2,1-3H3,(H,26,29,31)/b17-10+
• InChIKey: HDTSLBGIQUCEHM-LICLKQGHSA-N
• XLogP: 3.61
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.36
LogP ≤ 5	3.61
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 ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 5347485) is ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is HDTSLBGIQUCEHM-LICLKQGHSA-N. The full InChI is InChI=1S/C24H23IN2O7/c1-4-32-19-12-15(11-18(25)21(19)34-13-20(28)33-5-2)10-17-22(29)26-24(31)27(23(17)30)16-8-6-14(3)7-9-16/h6-12H,4-5,13H2,1-3H3,(H,26,29,31)/b17-10+.

What are the key properties of ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 578.36 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5347485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).