ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile

C23H23NO2 — CID 91060810

IUPACethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
SMILESCC.N#Cc1ccc(OCc2cccc(COc3ccccc3)c2)cc1
InChIInChI=1S/C21H17NO2.C2H6/c22-14-17-9-11-21(12-10-17)24-16-19-6-4-5-18(13-19)15-23-20-7-2-1-3-8-20;1-2/h1-13H,15-16H2;1-2H3
InChIKeyXHOZXRSNABGEER-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.74
Rot. Bonds6

About ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile

ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile (PubChem CID 91060810) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Nameethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
PubChem CID91060810
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nameethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
SMILESCC.N#Cc1ccc(OCc2cccc(COc3ccccc3)c2)cc1
InChIInChI=1S/C21H17NO2.C2H6/c22-14-17-9-11-21(12-10-17)24-16-19-6-4-5-18(13-19)15-23-20-7-2-1-3-8-20;1-2/h1-13H,15-16H2;1-2H3
InChIKeyXHOZXRSNABGEER-UHFFFAOYSA-N
XLogP5.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
4-[[3-(dimethylamino)phenyl]methoxy]benzonitrile
CID 82245048
4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
CID 10863286
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
CID 19995075
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
4-(2-amino-4-phenylmethoxyphenyl)benzonitrile
CID 172674866
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile?
The IUPAC name of ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile (CID 91060810) is ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile.
What is the SMILES notation for ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile?
The canonical SMILES for ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile is CC.N#Cc1ccc(OCc2cccc(COc3ccccc3)c2)cc1.
What is the InChIKey of ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile?
The InChIKey is XHOZXRSNABGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2.C2H6/c22-14-17-9-11-21(12-10-17)24-16-19-6-4-5-18(13-19)15-23-20-7-2-1-3-8-20;1-2/h1-13H,15-16H2;1-2H3.
What are the key properties of ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile?
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile has a molecular weight of 345.44 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 91060810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).