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

C27H22ClN3O6 — CID 126385613

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

2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126385613) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126385613
• Molecular Formula: C27H22ClN3O6
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2)cc1
• InChI: InChI=1S/C27H22ClN3O6/c1-16-6-9-19(14-23(16)28)31-26(34)22(25(33)30-27(31)35)13-17-4-3-5-21(12-17)37-15-24(32)29-18-7-10-20(36-2)11-8-18/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b22-13+
• InChIKey: RBVKSIRJHZYXAE-LPYMAVHISA-N
• XLogP: 4.34
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126385613) is 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2)cc1.

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

The InChIKey is RBVKSIRJHZYXAE-LPYMAVHISA-N. The full InChI is InChI=1S/C27H22ClN3O6/c1-16-6-9-19(14-23(16)28)31-26(34)22(25(33)30-27(31)35)13-17-4-3-5-21(12-17)37-15-24(32)29-18-7-10-20(36-2)11-8-18/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,35)/b22-13+.

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

2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 519.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126385613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).