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

C26H20ClN3O7 — CID 126278313

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

N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126278313) has the molecular formula C26H20ClN3O7 and a molecular weight of 521.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126278313
• Molecular Formula: C26H20ClN3O7
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.10
• IUPAC Name: N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H20ClN3O7/c1-36-22-13-15(6-11-21(22)37-14-23(32)28-20-5-3-2-4-19(20)27)12-18-24(33)29-26(35)30(25(18)34)16-7-9-17(31)10-8-16/h2-13,31H,14H2,1H3,(H,28,32)(H,29,33,35)/b18-12-
• InChIKey: PABJLMPLLXVGGI-PDGQHHTCSA-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 N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126278313) is N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is PABJLMPLLXVGGI-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H20ClN3O7/c1-36-22-13-15(6-11-21(22)37-14-23(32)28-20-5-3-2-4-19(20)27)12-18-24(33)29-26(35)30(25(18)34)16-7-9-17(31)10-8-16/h2-13,31H,14H2,1H3,(H,28,32)(H,29,33,35)/b18-12-.

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

N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide 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 N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126278313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).