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

C25H28N2O5 — CID 121451836

IUPAC4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1
InChIInChI=1S/C25H28N2O5/c1-18(28)23-10-5-19(15-26)14-24(23)32-21-8-6-20(7-9-21)27-16-22(17-27)29-12-13-31-25-4-2-3-11-30-25/h5-10,14,22,25H,2-4,11-13,16-17H2,1H3
InChIKeyVCEPINATXUAPMB-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.30
Rot. Bonds9

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

4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile (PubChem CID 121451836) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
PubChem CID121451836
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1
InChIInChI=1S/C25H28N2O5/c1-18(28)23-10-5-19(15-26)14-24(23)32-21-8-6-20(7-9-21)27-16-22(17-27)29-12-13-31-25-4-2-3-11-30-25/h5-10,14,22,25H,2-4,11-13,16-17H2,1H3
InChIKeyVCEPINATXUAPMB-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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Related Compounds

4-Acetyl-3-[4-[3-(2-hydroxyethoxy)azetidin-1-yl]phenoxy]benzamide
CID 121451859
4-Acetyl-2-[4-[3-(2-hydroxyethoxy)azetidin-1-yl]phenoxy]benzamide
CID 121451871
4-Acetyl-2-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide
CID 121451827
4-Acetyl-3-{4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy}benzonitrile
CID 121451850
4-Acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzamide
CID 121451898
4-Acetyl-2-(4-{3-[2-(tetrahydropyran-2-yloxy)ethoxy]azetidin-1-yl}phenoxy)benzonitrile
CID 121451914
4-Acetyl-3-[4-(3-hydroxyazetidin-1-yl)phenoxy]benzamide
CID 121461051
4-Acetyl-3-[4-(3-propoxyazetidin-1-yl)phenoxy]benzamide
CID 122415140
4-Acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile
CID 122415141
4-Acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzamide
CID 122415142

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile (CID 121451836) is 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile is CC(=O)c1ccc(C#N)cc1Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1.
What is the InChIKey of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
The InChIKey is VCEPINATXUAPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-18(28)23-10-5-19(15-26)14-24(23)32-21-8-6-20(7-9-21)27-16-22(17-27)29-12-13-31-25-4-2-3-11-30-25/h5-10,14,22,25H,2-4,11-13,16-17H2,1H3.
What are the key properties of 4-acetyl-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile?
4-acetyl-3-[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-3-[4-[3-[2-(oxan-2-yloxy)ethoxy]azetidin-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 121451836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).