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

C26H20ClN3O7 — CID 126051486

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

2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126051486) has the molecular formula C26H20ClN3O7 and a molecular weight of 521.91 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126051486
• Molecular Formula: C26H20ClN3O7
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H20ClN3O7/c1-36-21-13-15(12-20(27)23(21)37-14-22(32)28-16-5-3-2-4-6-16)11-19-24(33)29-26(35)30(25(19)34)17-7-9-18(31)10-8-17/h2-13,31H,14H2,1H3,(H,28,32)(H,29,33,35)/b19-11+
• InChIKey: XZYCQFNGCKXQHT-YBFXNURJSA-N
• XLogP: 3.74
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.91
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
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-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 126051486) is 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is XZYCQFNGCKXQHT-YBFXNURJSA-N. The full InChI is InChI=1S/C26H20ClN3O7/c1-36-21-13-15(12-20(27)23(21)37-14-22(32)28-16-5-3-2-4-6-16)11-19-24(33)29-26(35)30(25(19)34)17-7-9-18(31)10-8-17/h2-13,31H,14H2,1H3,(H,28,32)(H,29,33,35)/b19-11+.

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

2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 521.91 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126051486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).