4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile

C20H21NO2 — CID 69083579

IUPAC4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
SMILESC=CCOCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H21NO2/c1-2-13-22-14-3-4-15-23-20-11-9-19(10-12-20)18-7-5-17(16-21)6-8-18/h2,5-12H,1,3-4,13-15H2
InChIKeyQVYYKFCFQLMTIB-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.59
Rot. Bonds9

About 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile

4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile (PubChem CID 69083579) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
PubChem CID69083579
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
SMILESC=CCOCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H21NO2/c1-2-13-22-14-3-4-15-23-20-11-9-19(10-12-20)18-7-5-17(16-21)6-8-18/h2,5-12H,1,3-4,13-15H2
InChIKeyQVYYKFCFQLMTIB-UHFFFAOYSA-N
XLogP4.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
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-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
4-[4-[5-[[but-3-enyl(dimethyl)silyl]oxy-dimethylsilyl]pentoxy]phenyl]benzonitrile
CID 101341578
4-[4-[4-[(2-methyloxiran-2-yl)methoxy]butoxy]phenyl]benzonitrile
CID 58309053
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate
CID 89267613

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile (CID 69083579) is 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile is C=CCOCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile?
The InChIKey is QVYYKFCFQLMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-13-22-14-3-4-15-23-20-11-9-19(10-12-20)18-7-5-17(16-21)6-8-18/h2,5-12H,1,3-4,13-15H2.
What are the key properties of 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile?
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile has a molecular weight of 307.39 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile is sourced from PubChem (CID 69083579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).