methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate

C17H16IN3O8 — CID 126324137

About methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate

methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate (PubChem CID 126324137) has the molecular formula C17H16IN3O8 and a molecular weight of 517.23 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate
• PubChem CID: 126324137
• Molecular Formula: C17H16IN3O8
• Molecular Weight: 517.23 g/mol
• Exact Mass: 517.00
• IUPAC Name: methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C17H16IN3O8/c1-3-28-12-7-9(6-10(18)15(12)29-8-13(22)27-2)4-5-11-14(21(25)26)16(23)20-17(24)19-11/h4-7H,3,8H2,1-2H3,(H2,19,20,23,24)/b5-4-
• InChIKey: TYZMWUOGWCCKAF-PLNGDYQASA-N
• XLogP: 1.70
• TPSA: 153.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.23
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate (CID 126324137) is methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate is CCOc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate?

The InChIKey is TYZMWUOGWCCKAF-PLNGDYQASA-N. The full InChI is InChI=1S/C17H16IN3O8/c1-3-28-12-7-9(6-10(18)15(12)29-8-13(22)27-2)4-5-11-14(21(25)26)16(23)20-17(24)19-11/h4-7H,3,8H2,1-2H3,(H2,19,20,23,24)/b5-4-.

What are the key properties of methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate?

methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate has a molecular weight of 517.23 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 126324137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).