4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile

C21H23NO3 — CID 58309053

IUPAC4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
SMILESCC1(COCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)CO1
InChIInChI=1S/C21H23NO3/c1-21(16-25-21)15-23-12-2-3-13-24-20-10-8-19(9-11-20)18-6-4-17(14-22)5-7-18/h4-11H,2-3,12-13,15-16H2,1H3
InChIKeyVTGVNGOHMWTDPK-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.19
Rot. Bonds9

About 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile

4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile (PubChem CID 58309053) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
PubChem CID58309053
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
SMILESCC1(COCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)CO1
InChIInChI=1S/C21H23NO3/c1-21(16-25-21)15-23-12-2-3-13-24-20-10-8-19(9-11-20)18-6-4-17(14-22)5-7-18/h4-11H,2-3,12-13,15-16H2,1H3
InChIKeyVTGVNGOHMWTDPK-UHFFFAOYSA-N
XLogP4.19
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
CID 88976986
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile
CID 71094053
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[4-[5-[[5-[3-[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]-2,2-bis[5-[[5-[4-(4-cyanophenyl)phenoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxymethyl]propoxy]pentyl-dimethylsilyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
CID 101264340
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile (CID 58309053) is 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile is CC1(COCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)CO1.
What is the InChIKey of 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile?
The InChIKey is VTGVNGOHMWTDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(16-25-21)15-23-12-2-3-13-24-20-10-8-19(9-11-20)18-6-4-17(14-22)5-7-18/h4-11H,2-3,12-13,15-16H2,1H3.
What are the key properties of 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile?
4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile is sourced from PubChem (CID 58309053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).