N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C28H23IN4O8 — CID 126256055

About N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126256055) has the molecular formula C28H23IN4O8 and a molecular weight of 670.42 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126256055
• Molecular Formula: C28H23IN4O8
• Molecular Weight: 670.42 g/mol
• Exact Mass: 670.06
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C28H23IN4O8/c1-15-7-8-16(2)22(9-15)30-24(34)14-41-25-21(29)11-17(12-23(25)40-3)10-20-26(35)31-28(37)32(27(20)36)18-5-4-6-19(13-18)33(38)39/h4-13H,14H2,1-3H3,(H,30,34)(H,31,35,37)/b20-10-
• InChIKey: JAKDVFYTIZIKHR-JMIUGGIZSA-N
• XLogP: 4.51
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.42
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126256055) is N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is JAKDVFYTIZIKHR-JMIUGGIZSA-N. The full InChI is InChI=1S/C28H23IN4O8/c1-15-7-8-16(2)22(9-15)30-24(34)14-41-25-21(29)11-17(12-23(25)40-3)10-20-26(35)31-28(37)32(27(20)36)18-5-4-6-19(13-18)33(38)39/h4-13H,14H2,1-3H3,(H,30,34)(H,31,35,37)/b20-10-.

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

N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 670.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126256055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).