3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile

C25H22N2O3 — CID 118524802

IUPAC3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)(c2ccccc2)C1
InChIInChI=1S/C25H22N2O3/c26-18-27-16-25(17-27,22-4-2-1-3-5-22)30-15-19-6-8-20(9-7-19)21-10-11-23-24(14-21)29-13-12-28-23/h1-11,14H,12-13,15-17H2
InChIKeyDFOHFZNZQQZKIH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.33
Rot. Bonds5

About 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile

3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile (PubChem CID 118524802) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
PubChem CID118524802
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)(c2ccccc2)C1
InChIInChI=1S/C25H22N2O3/c26-18-27-16-25(17-27,22-4-2-1-3-5-22)30-15-19-6-8-20(9-7-19)21-10-11-23-24(14-21)29-13-12-28-23/h1-11,14H,12-13,15-17H2
InChIKeyDFOHFZNZQQZKIH-UHFFFAOYSA-N
XLogP4.33
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile (CID 118524802) is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile is N#CN1CC(OCc2ccc(-c3ccc4c(c3)OCCO4)cc2)(c2ccccc2)C1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The InChIKey is DFOHFZNZQQZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c26-18-27-16-25(17-27,22-4-2-1-3-5-22)30-15-19-6-8-20(9-7-19)21-10-11-23-24(14-21)29-13-12-28-23/h1-11,14H,12-13,15-17H2.
What are the key properties of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile has a molecular weight of 398.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile is sourced from PubChem (CID 118524802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).