2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

C29H25ClFN3O6 — CID 126370765

About 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126370765) has the molecular formula C29H25ClFN3O6 and a molecular weight of 565.99 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126370765
• Molecular Formula: C29H25ClFN3O6
• Molecular Weight: 565.99 g/mol
• Exact Mass: 565.14
• IUPAC Name: 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H25ClFN3O6/c1-4-39-24-14-18(13-23(30)26(24)40-15-25(35)32-20-8-6-19(31)7-9-20)12-22-27(36)33-29(38)34(28(22)37)21-10-5-16(2)17(3)11-21/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b22-12-
• InChIKey: XVFFRMYYWTVUQF-UUYOSTAYSA-N
• XLogP: 5.18
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.99
LogP ≤ 5	5.18
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-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126370765) is 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is XVFFRMYYWTVUQF-UUYOSTAYSA-N. The full InChI is InChI=1S/C29H25ClFN3O6/c1-4-39-24-14-18(13-23(30)26(24)40-15-25(35)32-20-8-6-19(31)7-9-20)12-22-27(36)33-29(38)34(28(22)37)21-10-5-16(2)17(3)11-21/h5-14H,4,15H2,1-3H3,(H,32,35)(H,33,36,38)/b22-12-.

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

2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 565.99 g/mol, XLogP of 5.18, 8 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-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126370765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).