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

C33H25BrClN3O6 — CID 126273252

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

2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126273252) has the molecular formula C33H25BrClN3O6 and a molecular weight of 674.94 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126273252
• Molecular Formula: C33H25BrClN3O6
• Molecular Weight: 674.94 g/mol
• Exact Mass: 673.06
• IUPAC Name: 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)cc2Br)cc1Cl
• InChI: InChI=1S/C33H25BrClN3O6/c1-20-7-9-23(17-28(20)35)36-30(39)19-44-29-14-8-22(16-27(29)34)15-26-31(40)37-33(42)38(32(26)41)24-10-12-25(13-11-24)43-18-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,36,39)(H,37,40,42)/b26-15-
• InChIKey: SGDPQURXGCXFDZ-YSMPRRRNSA-N
• XLogP: 6.67
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	6.67
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-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126273252) is 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)cc2Br)cc1Cl.

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

The InChIKey is SGDPQURXGCXFDZ-YSMPRRRNSA-N. The full InChI is InChI=1S/C33H25BrClN3O6/c1-20-7-9-23(17-28(20)35)36-30(39)19-44-29-14-8-22(16-27(29)34)15-26-31(40)37-33(42)38(32(26)41)24-10-12-25(13-11-24)43-18-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,36,39)(H,37,40,42)/b26-15-.

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

2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 674.94 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126273252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).