N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide

C28H23ClIN3O7 — CID 126231018

About N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide

N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126231018) has the molecular formula C28H23ClIN3O7 and a molecular weight of 675.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
• PubChem CID: 126231018
• Molecular Formula: C28H23ClIN3O7
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.03
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H23ClIN3O7/c1-3-39-20-10-8-19(9-11-20)33-27(36)21(26(35)32-28(33)37)12-16-13-22(30)25(23(14-16)38-2)40-15-24(34)31-18-6-4-17(29)5-7-18/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b21-12+
• InChIKey: MFXWKOXVFBYJKY-CIAFOILYSA-N
• XLogP: 5.04
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126231018) is N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The InChIKey is MFXWKOXVFBYJKY-CIAFOILYSA-N. The full InChI is InChI=1S/C28H23ClIN3O7/c1-3-39-20-10-8-19(9-11-20)33-27(36)21(26(35)32-28(33)37)12-16-13-22(30)25(23(14-16)38-2)40-15-24(34)31-18-6-4-17(29)5-7-18/h4-14H,3,15H2,1-2H3,(H,31,34)(H,32,35,37)/b21-12+.

What are the key properties of N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide?

N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 675.86 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126231018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).