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

C26H18Cl3N3O6 — CID 126385808

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

2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126385808) has the molecular formula C26H18Cl3N3O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126385808
• Molecular Formula: C26H18Cl3N3O6
• Molecular Weight: 574.80 g/mol
• Exact Mass: 573.03
• IUPAC Name: 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C26H18Cl3N3O6/c1-37-17-6-3-15(4-7-17)30-23(33)13-38-22-9-2-14(11-21(22)29)10-18-24(34)31-26(36)32(25(18)35)16-5-8-19(27)20(28)12-16/h2-12H,13H2,1H3,(H,30,33)(H,31,34,36)/b18-10-
• InChIKey: DTYPWXDAFSNTCA-ZDLGFXPLSA-N
• XLogP: 5.34
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126385808) is 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2Cl)cc1.

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

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

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

2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 574.80 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126385808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).