4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile

C25H28N2O5 — CID 121451914

IUPAC4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(Oc2ccc(N3CC(OCCOC4CCCCO4)C3)cc2)c1
InChIInChI=1S/C25H28N2O5/c1-18(28)19-5-6-20(15-26)24(14-19)32-22-9-7-21(8-10-22)27-16-23(17-27)29-12-13-31-25-4-2-3-11-30-25/h5-10,14,23,25H,2-4,11-13,16-17H2,1H3
InChIKeyLJNAUIWDUHEZOH-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.30
Rot. Bonds9

About 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile

4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile (PubChem CID 121451914) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
PubChem CID121451914
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(Oc2ccc(N3CC(OCCOC4CCCCO4)C3)cc2)c1
InChIInChI=1S/C25H28N2O5/c1-18(28)19-5-6-20(15-26)24(14-19)32-22-9-7-21(8-10-22)27-16-23(17-27)29-12-13-31-25-4-2-3-11-30-25/h5-10,14,23,25H,2-4,11-13,16-17H2,1H3
InChIKeyLJNAUIWDUHEZOH-UHFFFAOYSA-N
XLogP4.30
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile (CID 121451914) is 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile is CC(=O)c1ccc(C#N)c(Oc2ccc(N3CC(OCCOC4CCCCO4)C3)cc2)c1.
What is the InChIKey of 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
The InChIKey is LJNAUIWDUHEZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-18(28)19-5-6-20(15-26)24(14-19)32-22-9-7-21(8-10-22)27-16-23(17-27)29-12-13-31-25-4-2-3-11-30-25/h5-10,14,23,25H,2-4,11-13,16-17H2,1H3.
What are the key properties of 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile has a molecular weight of 436.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 121451914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).