3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile

C24H22N2O2 — CID 118524857

IUPAC3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
SMILESCOc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1
InChIInChI=1S/C24H22N2O2/c1-27-23-9-5-6-21(14-23)20-12-10-19(11-13-20)15-28-24(16-26(17-24)18-25)22-7-3-2-4-8-22/h2-14H,15-17H2,1H3
InChIKeyZTKDXCKBUCJMFZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.57
Rot. Bonds6

About 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile

3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile (PubChem CID 118524857) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
PubChem CID118524857
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile
SMILESCOc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1
InChIInChI=1S/C24H22N2O2/c1-27-23-9-5-6-21(14-23)20-12-10-19(11-13-20)15-28-24(16-26(17-24)18-25)22-7-3-2-4-8-22/h2-14H,15-17H2,1H3
InChIKeyZTKDXCKBUCJMFZ-UHFFFAOYSA-N
XLogP4.57
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile (CID 118524857) is 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile is COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1.
What is the InChIKey of 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
The InChIKey is ZTKDXCKBUCJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-27-23-9-5-6-21(14-23)20-12-10-19(11-13-20)15-28-24(16-26(17-24)18-25)22-7-3-2-4-8-22/h2-14H,15-17H2,1H3.
What are the key properties of 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile?
3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile has a molecular weight of 370.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyphenyl)phenyl]methoxy]-3-phenylazetidine-1-carbonitrile is sourced from PubChem (CID 118524857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).