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

C26H20ClN3O6 — CID 126054102

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

2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126054102) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126054102
• Molecular Formula: C26H20ClN3O6
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.10
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)cc2Cl)c1
• InChI: InChI=1S/C26H20ClN3O6/c1-15-3-2-4-17(11-15)28-23(32)14-36-22-10-5-16(13-21(22)27)12-20-24(33)29-26(35)30(25(20)34)18-6-8-19(31)9-7-18/h2-13,31H,14H2,1H3,(H,28,32)(H,29,33,35)/b20-12+
• InChIKey: PTVOLXOFUOVNAE-UDWIEESQSA-N
• XLogP: 4.04
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
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-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126054102) is 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)cc2Cl)c1.

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

The InChIKey is PTVOLXOFUOVNAE-UDWIEESQSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c1-15-3-2-4-17(11-15)28-23(32)14-36-22-10-5-16(13-21(22)27)12-20-24(33)29-26(35)30(25(20)34)18-6-8-19(31)9-7-18/h2-13,31H,14H2,1H3,(H,28,32)(H,29,33,35)/b20-12+.

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

2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 505.91 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126054102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).