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

C23H24N3O3+ — CID 12793478

IUPAC(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile
SMILESC[N+]1(CCOc2ccccc2/C=C(\C#N)c2noc3ccccc23)CCOCC1
InChIInChI=1S/C23H24N3O3/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/q+1/b19-16+
InChIKeyOPSYLCOYHSXHJY-KNTRCKAVSA-N
MW390.46 g/mol
LogP3.75
Rot. Bonds6

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

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile (PubChem CID 12793478) has the molecular formula C23H24N3O3+ and a molecular weight of 390.46 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.

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
PubChem CID12793478
Molecular FormulaC23H24N3O3+
Molecular Weight390.46 g/mol
Exact Mass390.18
IUPAC Name(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile
SMILESC[N+]1(CCOc2ccccc2/C=C(\C#N)c2noc3ccccc23)CCOCC1
InChIInChI=1S/C23H24N3O3/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/q+1/b19-16+
InChIKeyOPSYLCOYHSXHJY-KNTRCKAVSA-N
XLogP3.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 12793478) is (Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile.
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?
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 is C[N+]1(CCOc2ccccc2/C=C(\C#N)c2noc3ccccc23)CCOCC1.
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?
The InChIKey is OPSYLCOYHSXHJY-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H24N3O3/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/q+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?
(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]prop-2-enenitrile has a molecular weight of 390.46 g/mol, XLogP of 3.75, 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 is sourced from PubChem (CID 12793478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).