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

C33H26BrN3O7 — CID 126383163

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

2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126383163) has the molecular formula C33H26BrN3O7 and a molecular weight of 656.49 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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide
• PubChem CID: 126383163
• Molecular Formula: C33H26BrN3O7
• Molecular Weight: 656.49 g/mol
• Exact Mass: 655.10
• IUPAC Name: 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)cc2Br)cc1
• InChI: InChI=1S/C33H26BrN3O7/c1-42-25-12-8-23(9-13-25)35-30(38)20-44-29-16-7-22(18-28(29)34)17-27-31(39)36-33(41)37(32(27)40)24-10-14-26(15-11-24)43-19-21-5-3-2-4-6-21/h2-18H,19-20H2,1H3,(H,35,38)(H,36,39,41)/b27-17-
• InChIKey: QEOYMHKLZBMFII-PKAZHMFMSA-N
• XLogP: 5.72
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide (CID 126383163) is 2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)cc2Br)cc1.

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-(4-methoxyphenyl)acetamide?

The InChIKey is QEOYMHKLZBMFII-PKAZHMFMSA-N. The full InChI is InChI=1S/C33H26BrN3O7/c1-42-25-12-8-23(9-13-25)35-30(38)20-44-29-16-7-22(18-28(29)34)17-27-31(39)36-33(41)37(32(27)40)24-10-14-26(15-11-24)43-19-21-5-3-2-4-6-21/h2-18H,19-20H2,1H3,(H,35,38)(H,36,39,41)/b27-17-.

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-(4-methoxyphenyl)acetamide?

2-[2-bromo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 656.49 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126383163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).