4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H18IN3O9 — CID 126070550

About 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126070550) has the molecular formula C26H18IN3O9 and a molecular weight of 643.35 g/mol. Its IUPAC name is 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126070550
• Molecular Formula: C26H18IN3O9
• Molecular Weight: 643.35 g/mol
• Exact Mass: 643.01
• IUPAC Name: 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H18IN3O9/c1-38-21-11-15(10-20(27)22(21)39-13-14-5-7-16(8-6-14)25(33)34)9-19-23(31)28-26(35)29(24(19)32)17-3-2-4-18(12-17)30(36)37/h2-12H,13H2,1H3,(H,33,34)(H,28,31,35)/b19-9+
• InChIKey: BXHHLTVUYNEIQU-DJKKODMXSA-N
• XLogP: 4.15
• TPSA: 165.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.35
LogP ≤ 5	4.15
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 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126070550) is 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is BXHHLTVUYNEIQU-DJKKODMXSA-N. The full InChI is InChI=1S/C26H18IN3O9/c1-38-21-11-15(10-20(27)22(21)39-13-14-5-7-16(8-6-14)25(33)34)9-19-23(31)28-26(35)29(24(19)32)17-3-2-4-18(12-17)30(36)37/h2-12H,13H2,1H3,(H,33,34)(H,28,31,35)/b19-9+.

What are the key properties of 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 643.35 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126070550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).