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

C26H17Cl4N3O5 — CID 126274400

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

N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126274400) has the molecular formula C26H17Cl4N3O5 and a molecular weight of 593.25 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126274400
• Molecular Formula: C26H17Cl4N3O5
• Molecular Weight: 593.25 g/mol
• Exact Mass: 590.99
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)cc1Cl
• InChI: InChI=1S/C26H17Cl4N3O5/c1-13-2-5-16(11-19(13)28)31-22(34)12-38-23-20(29)9-14(10-21(23)30)8-18-24(35)32-26(37)33(25(18)36)17-6-3-15(27)4-7-17/h2-11H,12H2,1H3,(H,31,34)(H,32,35,37)/b18-8-
• InChIKey: ZXNFCOKGPUQYFM-LSCVHKIXSA-N
• XLogP: 6.29
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.25
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126274400) is N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Cl)cc1Cl.

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

The InChIKey is ZXNFCOKGPUQYFM-LSCVHKIXSA-N. The full InChI is InChI=1S/C26H17Cl4N3O5/c1-13-2-5-16(11-19(13)28)31-22(34)12-38-23-20(29)9-14(10-21(23)30)8-18-24(35)32-26(37)33(25(18)36)17-6-3-15(27)4-7-17/h2-11H,12H2,1H3,(H,31,34)(H,32,35,37)/b18-8-.

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

N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 593.25 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126274400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).