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

C30H27Br2N3O7 — CID 126263293

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

2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126263293) has the molecular formula C30H27Br2N3O7 and a molecular weight of 701.37 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126263293
• Molecular Formula: C30H27Br2N3O7
• Molecular Weight: 701.37 g/mol
• Exact Mass: 699.02
• IUPAC Name: 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC(=O)Nc4cccc(C)c4)c(Br)c3)C2=O)cc1OC
• InChI: InChI=1S/C30H27Br2N3O7/c1-4-10-41-24-9-8-20(15-25(24)40-3)35-29(38)21(28(37)34-30(35)39)12-18-13-22(31)27(23(32)14-18)42-16-26(36)33-19-7-5-6-17(2)11-19/h5-9,11-15H,4,10,16H2,1-3H3,(H,33,36)(H,34,37,39)/b21-12-
• InChIKey: QSRCFPWQSARWSL-MTJSOVHGSA-N
• XLogP: 6.00
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.37
LogP ≤ 5	6.00
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-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126263293) is 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC(=O)Nc4cccc(C)c4)c(Br)c3)C2=O)cc1OC.

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

The InChIKey is QSRCFPWQSARWSL-MTJSOVHGSA-N. The full InChI is InChI=1S/C30H27Br2N3O7/c1-4-10-41-24-9-8-20(15-25(24)40-3)35-29(38)21(28(37)34-30(35)39)12-18-13-22(31)27(23(32)14-18)42-16-26(36)33-19-7-5-6-17(2)11-19/h5-9,11-15H,4,10,16H2,1-3H3,(H,33,36)(H,34,37,39)/b21-12-.

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

2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 701.37 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126263293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).