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

C26H20ClN3O6 — CID 126051834

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

2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126051834) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126051834
• Molecular Formula: C26H20ClN3O6
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.10
• IUPAC Name: 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C26H20ClN3O6/c1-35-20-10-8-19(9-11-20)30-25(33)21(24(32)29-26(30)34)14-16-13-17(27)7-12-22(16)36-15-23(31)28-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,28,31)(H,29,32,34)/b21-14+
• InChIKey: YHPFUNHQIRIQRA-KGENOOAVSA-N
• XLogP: 4.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.03
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-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126051834) is 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccccc3)C2=O)cc1.

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

The InChIKey is YHPFUNHQIRIQRA-KGENOOAVSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c1-35-20-10-8-19(9-11-20)30-25(33)21(24(32)29-26(30)34)14-16-13-17(27)7-12-22(16)36-15-23(31)28-18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,28,31)(H,29,32,34)/b21-14+.

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

2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 505.91 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126051834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).