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

C25H19IN2O8 — CID 126378087

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

4-[[4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126378087) has the molecular formula C25H19IN2O8 and a molecular weight of 602.34 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126378087
• Molecular Formula: C25H19IN2O8
• Molecular Weight: 602.34 g/mol
• Exact Mass: 602.02
• IUPAC Name: 4-[[4-[(E)-[1-(furan-2-ylmethyl)-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(Cc3ccco3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H19IN2O8/c1-34-20-11-15(10-19(26)21(20)36-13-14-4-6-16(7-5-14)24(31)32)9-18-22(29)27-25(33)28(23(18)30)12-17-3-2-8-35-17/h2-11H,12-13H2,1H3,(H,31,32)(H,27,29,33)/b18-9+
• InChIKey: TYPUNZNQEAYGLJ-GIJQJNRQSA-N
• XLogP: 3.83
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.34
LogP ≤ 5	3.83
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 4-[[4-[(E)-[1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126378087) is 4-[[4-[(E)-[1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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(Cc3ccco3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is TYPUNZNQEAYGLJ-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H19IN2O8/c1-34-20-11-15(10-19(26)21(20)36-13-14-4-6-16(7-5-14)24(31)32)9-18-22(29)27-25(33)28(23(18)30)12-17-3-2-8-35-17/h2-11H,12-13H2,1H3,(H,31,32)(H,27,29,33)/b18-9+.

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

4-[[4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 602.34 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126378087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).