4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile

C21H22N2O3 — CID 122415141

IUPAC4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile
SMILESCCCOC1CN(c2ccc(Oc3cc(C(C)=O)ccc3C#N)cc2)C1
InChIInChI=1S/C21H22N2O3/c1-3-10-25-20-13-23(14-20)18-6-8-19(9-7-18)26-21-11-16(15(2)24)4-5-17(21)12-22/h4-9,11,20H,3,10,13-14H2,1-2H3
InChIKeyDGOBPPNBXDQABH-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.17
Rot. Bonds7

About 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile

4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile (PubChem CID 122415141) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile
PubChem CID122415141
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile
SMILESCCCOC1CN(c2ccc(Oc3cc(C(C)=O)ccc3C#N)cc2)C1
InChIInChI=1S/C21H22N2O3/c1-3-10-25-20-13-23(14-20)18-6-8-19(9-7-18)26-21-11-16(15(2)24)4-5-17(21)12-22/h4-9,11,20H,3,10,13-14H2,1-2H3
InChIKeyDGOBPPNBXDQABH-UHFFFAOYSA-N
XLogP4.17
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile (CID 122415141) is 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile is CCCOC1CN(c2ccc(Oc3cc(C(C)=O)ccc3C#N)cc2)C1.
What is the InChIKey of 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile?
The InChIKey is DGOBPPNBXDQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-10-25-20-13-23(14-20)18-6-8-19(9-7-18)26-21-11-16(15(2)24)4-5-17(21)12-22/h4-9,11,20H,3,10,13-14H2,1-2H3.
What are the key properties of 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile?
4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(3-propoxyazetidin-1-yl)phenoxy]benzonitrile is sourced from PubChem (CID 122415141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).