4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile

C23H27NO2 — CID 89196141

IUPAC4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile
SMILESCCCCCCCCC(C=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H27NO2/c1-2-3-4-5-6-7-8-23(18-25)26-22-15-13-21(14-16-22)20-11-9-19(17-24)10-12-20/h9-16,18,23H,2-8H2,1H3
InChIKeyDLPQTTFEMYDKAF-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.92
Rot. Bonds11

About 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile

4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile (PubChem CID 89196141) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile
PubChem CID89196141
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile
SMILESCCCCCCCCC(C=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H27NO2/c1-2-3-4-5-6-7-8-23(18-25)26-22-15-13-21(14-16-22)20-11-9-19(17-24)10-12-20/h9-16,18,23H,2-8H2,1H3
InChIKeyDLPQTTFEMYDKAF-UHFFFAOYSA-N
XLogP5.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
2-phenoxyundecanal
CID 57130450
4-(1-oxohexan-2-yloxy)benzaldehyde
CID 88989986
4-decoxybenzonitrile
CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
4-dodecan-6-ylbenzonitrile
CID 143747223
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile (CID 89196141) is 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile is CCCCCCCCC(C=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile?
The InChIKey is DLPQTTFEMYDKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-2-3-4-5-6-7-8-23(18-25)26-22-15-13-21(14-16-22)20-11-9-19(17-24)10-12-20/h9-16,18,23H,2-8H2,1H3.
What are the key properties of 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile?
4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile has a molecular weight of 349.47 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile is sourced from PubChem (CID 89196141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).