2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

C27H21ClFN3O7 — CID 126382182

About 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126382182) has the molecular formula C27H21ClFN3O7 and a molecular weight of 553.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126382182
• Molecular Formula: C27H21ClFN3O7
• Molecular Weight: 553.93 g/mol
• Exact Mass: 553.11
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C27H21ClFN3O7/c1-37-19-9-5-17(6-10-19)30-23(33)14-39-24-21(28)12-15(13-22(24)38-2)11-20-25(34)31-27(36)32(26(20)35)18-7-3-16(29)4-8-18/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-11+
• InChIKey: JERSTKBWHOUHLR-RGVLZGJSSA-N
• XLogP: 4.18
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.93
LogP ≤ 5	4.18
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 126382182) is 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2OC)cc1.

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

The InChIKey is JERSTKBWHOUHLR-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H21ClFN3O7/c1-37-19-9-5-17(6-10-19)30-23(33)14-39-24-21(28)12-15(13-22(24)38-2)11-20-25(34)31-27(36)32(26(20)35)18-7-3-16(29)4-8-18/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-11+.

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

2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 553.93 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126382182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).