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

C28H22Br2ClN3O5 — CID 126257619

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

N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126257619) has the molecular formula C28H22Br2ClN3O5 and a molecular weight of 675.76 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126257619
• Molecular Formula: C28H22Br2ClN3O5
• Molecular Weight: 675.76 g/mol
• Exact Mass: 672.96
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC(=O)Nc4ccc(C)c(Cl)c4)c(Br)c3)C2=O)cc1C
• InChI: InChI=1S/C28H22Br2ClN3O5/c1-14-5-7-19(8-16(14)3)34-27(37)20(26(36)33-28(34)38)9-17-10-21(29)25(22(30)11-17)39-13-24(35)32-18-6-4-15(2)23(31)12-18/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36,38)/b20-9-
• InChIKey: PYJLTXFVTZTWGT-UKWGHVSLSA-N
• XLogP: 6.47
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126257619) is N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC(=O)Nc4ccc(C)c(Cl)c4)c(Br)c3)C2=O)cc1C.

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

The InChIKey is PYJLTXFVTZTWGT-UKWGHVSLSA-N. The full InChI is InChI=1S/C28H22Br2ClN3O5/c1-14-5-7-19(8-16(14)3)34-27(37)20(26(36)33-28(34)38)9-17-10-21(29)25(22(30)11-17)39-13-24(35)32-18-6-4-15(2)23(31)12-18/h4-12H,13H2,1-3H3,(H,32,35)(H,33,36,38)/b20-9-.

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

N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 675.76 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126257619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).