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

C29H26IN3O7 — CID 126265002

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

N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126265002) has the molecular formula C29H26IN3O7 and a molecular weight of 655.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-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-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126265002
• Molecular Formula: C29H26IN3O7
• Molecular Weight: 655.45 g/mol
• Exact Mass: 655.08
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4cc(C)ccc4C)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H26IN3O7/c1-16-5-6-17(2)23(11-16)31-25(34)15-40-26-22(30)13-18(14-24(26)39-4)12-21-27(35)32-29(37)33(28(21)36)19-7-9-20(38-3)10-8-19/h5-14H,15H2,1-4H3,(H,31,34)(H,32,35,37)/b21-12+
• InChIKey: VPHKLFONENSQBR-CIAFOILYSA-N
• XLogP: 4.61
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.45
LogP ≤ 5	4.61
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': 'iodine', '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-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-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-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126265002) is N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-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-[(E)-[1-(4-methoxyphenyl)-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-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4cc(C)ccc4C)c(OC)c3)C2=O)cc1.

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

The InChIKey is VPHKLFONENSQBR-CIAFOILYSA-N. The full InChI is InChI=1S/C29H26IN3O7/c1-16-5-6-17(2)23(11-16)31-25(34)15-40-26-22(30)13-18(14-24(26)39-4)12-21-27(35)32-29(37)33(28(21)36)19-7-9-20(38-3)10-8-19/h5-14H,15H2,1-4H3,(H,31,34)(H,32,35,37)/b21-12+.

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

N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 655.45 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126265002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).