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

C26H19IN2O8 — CID 126076960

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

4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126076960) has the molecular formula C26H19IN2O8 and a molecular weight of 614.35 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126076960
• Molecular Formula: C26H19IN2O8
• Molecular Weight: 614.35 g/mol
• Exact Mass: 614.02
• IUPAC Name: 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H19IN2O8/c1-36-21-12-15(11-20(27)22(21)37-13-14-2-4-16(5-3-14)25(33)34)10-19-23(31)28-26(35)29(24(19)32)17-6-8-18(30)9-7-17/h2-12,30H,13H2,1H3,(H,33,34)(H,28,31,35)/b19-10+
• InChIKey: CJDPRHYQZCOOAI-VXLYETTFSA-N
• XLogP: 3.95
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.35
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
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 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126076960) is 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is CJDPRHYQZCOOAI-VXLYETTFSA-N. The full InChI is InChI=1S/C26H19IN2O8/c1-36-21-12-15(11-20(27)22(21)37-13-14-2-4-16(5-3-14)25(33)34)10-19-23(31)28-26(35)29(24(19)32)17-6-8-18(30)9-7-17/h2-12,30H,13H2,1H3,(H,33,34)(H,28,31,35)/b19-10+.

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

4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 614.35 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126076960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).