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

C20H15IN2O8 — CID 126049891

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

2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126049891) has the molecular formula C20H15IN2O8 and a molecular weight of 538.25 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 126049891
• Molecular Formula: C20H15IN2O8
• Molecular Weight: 538.25 g/mol
• Exact Mass: 537.99
• IUPAC Name: 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H15IN2O8/c1-30-15-8-10(7-14(21)17(15)31-9-16(25)26)6-13-18(27)22-20(29)23(19(13)28)11-2-4-12(24)5-3-11/h2-8,24H,9H2,1H3,(H,25,26)(H,22,27,29)/b13-6+
• InChIKey: FKROMLCWZAFZAI-AWNIVKPZSA-N
• XLogP: 2.14
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.25
LogP ≤ 5	2.14
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 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126049891) is 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(=O)O.

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

The InChIKey is FKROMLCWZAFZAI-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H15IN2O8/c1-30-15-8-10(7-14(21)17(15)31-9-16(25)26)6-13-18(27)22-20(29)23(19(13)28)11-2-4-12(24)5-3-11/h2-8,24H,9H2,1H3,(H,25,26)(H,22,27,29)/b13-6+.

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

2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 538.25 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126049891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).