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

C26H18Cl3N3O6 — CID 126268545

About N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126268545) has the molecular formula C26H18Cl3N3O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126268545
• Molecular Formula: C26H18Cl3N3O6
• Molecular Weight: 574.80 g/mol
• Exact Mass: 573.03
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-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(O)cc4)C3=O)cc2Cl)cc1Cl
• InChI: InChI=1S/C26H18Cl3N3O6/c1-13-2-3-15(11-19(13)27)30-22(34)12-38-23-20(28)9-14(10-21(23)29)8-18-24(35)31-26(37)32(25(18)36)16-4-6-17(33)7-5-16/h2-11,33H,12H2,1H3,(H,30,34)(H,31,35,37)/b18-8-
• InChIKey: HDYSMDHECYBMEO-LSCVHKIXSA-N
• XLogP: 5.34
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	5.34
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 N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126268545) is N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)cc4)C3=O)cc2Cl)cc1Cl.

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

The InChIKey is HDYSMDHECYBMEO-LSCVHKIXSA-N. The full InChI is InChI=1S/C26H18Cl3N3O6/c1-13-2-3-15(11-19(13)27)30-22(34)12-38-23-20(28)9-14(10-21(23)29)8-18-24(35)31-26(37)32(25(18)36)16-4-6-17(33)7-5-16/h2-11,33H,12H2,1H3,(H,30,34)(H,31,35,37)/b18-8-.

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 574.80 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).