(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide

C23H24IN3O3 — CID 12793477

About (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide (PubChem CID 12793477) has the molecular formula C23H24IN3O3 and a molecular weight of 517.37 g/mol. Its IUPAC name is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide.

Molecular Properties

• Compound Name: (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide
• PubChem CID: 12793477
• Molecular Formula: C23H24IN3O3
• Molecular Weight: 517.37 g/mol
• Exact Mass: 517.09
• IUPAC Name: (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide
• SMILES: C[N+]1(CCOc2ccccc2/C=C(\C#N)c2noc3ccccc23)CCOCC1.[I-]
• InChI: InChI=1S/C23H24N3O3.HI/c1-26(10-13-27-14-11-26)12-15-28-21-8-4-2-6-18(21)16-19(17-24)23-20-7-3-5-9-22(20)29-25-23;/h2-9,16H,10-15H2,1H3;1H/q+1;/p-1/b19-16+
• InChIKey: NQBODXJJKRIEDC-PXMDEAMVSA-M
• XLogP: 0.75
• TPSA: 68.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide?

The IUPAC name of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide (CID 12793477) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide.

What is the SMILES notation for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide?

The canonical SMILES for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide is C[N+]1(CCOc2ccccc2/C=C(\C#N)c2noc3ccccc23)CCOCC1.[I-].

What is the InChIKey of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide?

The InChIKey is NQBODXJJKRIEDC-PXMDEAMVSA-M. The full InChI is InChI=1S/C23H24N3O3.HI/c1-26(10-13-27-14-11-26)12-15-28-21-8-4-2-6-18(21)16-19(17-24)23-20-7-3-5-9-22(20)29-25-23;/h2-9,16H,10-15H2,1H3;1H/q+1;/p-1/b19-16+;.

What are the key properties of (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide?

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide has a molecular weight of 517.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile iodide is sourced from PubChem (CID 12793477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).