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

C30H28BrN3O7 — CID 126273104

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

2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126273104) has the molecular formula C30H28BrN3O7 and a molecular weight of 622.47 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126273104
• Molecular Formula: C30H28BrN3O7
• Molecular Weight: 622.47 g/mol
• Exact Mass: 621.11
• IUPAC Name: 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)Nc3ccccc3C)C2=O)cc1OC
• InChI: InChI=1S/C30H28BrN3O7/c1-4-13-40-25-12-10-21(16-26(25)39-3)34-29(37)22(28(36)33-30(34)38)15-19-14-20(31)9-11-24(19)41-17-27(35)32-23-8-6-5-7-18(23)2/h5-12,14-16H,4,13,17H2,1-3H3,(H,32,35)(H,33,36,38)/b22-15-
• InChIKey: SIXALRKCNOPEPN-JCMHNJIXSA-N
• XLogP: 5.24
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.47
LogP ≤ 5	5.24
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-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126273104) is 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)Nc3ccccc3C)C2=O)cc1OC.

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

The InChIKey is SIXALRKCNOPEPN-JCMHNJIXSA-N. The full InChI is InChI=1S/C30H28BrN3O7/c1-4-13-40-25-12-10-21(16-26(25)39-3)34-29(37)22(28(36)33-30(34)38)15-19-14-20(31)9-11-24(19)41-17-27(35)32-23-8-6-5-7-18(23)2/h5-12,14-16H,4,13,17H2,1-3H3,(H,32,35)(H,33,36,38)/b22-15-.

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

2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 622.47 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126273104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).