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

C31H30IN3O8 — CID 126233886

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

2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126233886) has the molecular formula C31H30IN3O8 and a molecular weight of 699.50 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126233886
• Molecular Formula: C31H30IN3O8
• Molecular Weight: 699.50 g/mol
• Exact Mass: 699.11
• IUPAC Name: 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C31H30IN3O8/c1-5-12-42-24-11-10-21(16-25(24)40-3)35-30(38)22(29(37)34-31(35)39)13-19-14-23(32)28(26(15-19)41-4)43-17-27(36)33-20-8-6-18(2)7-9-20/h6-11,13-16H,5,12,17H2,1-4H3,(H,33,36)(H,34,37,39)/b22-13+
• InChIKey: ZUVMDSJVYRQYKD-LPYMAVHISA-N
• XLogP: 5.09
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.50
LogP ≤ 5	5.09
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126233886) is 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1OC.

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

The InChIKey is ZUVMDSJVYRQYKD-LPYMAVHISA-N. The full InChI is InChI=1S/C31H30IN3O8/c1-5-12-42-24-11-10-21(16-25(24)40-3)35-30(38)22(29(37)34-31(35)39)13-19-14-23(32)28(26(15-19)41-4)43-17-27(36)33-20-8-6-18(2)7-9-20/h6-11,13-16H,5,12,17H2,1-4H3,(H,33,36)(H,34,37,39)/b22-13+.

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

2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 699.50 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-6-methoxy-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126233886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).