3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile

C23H20FNO2 — CID 70702039

IUPAC3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile
SMILESCCCCOc1cccc(-c2cc(C#N)cc(Oc3ccccc3F)c2)c1
InChIInChI=1S/C23H20FNO2/c1-2-3-11-26-20-8-6-7-18(14-20)19-12-17(16-25)13-21(15-19)27-23-10-5-4-9-22(23)24/h4-10,12-15H,2-3,11H2,1H3
InChIKeyUAKATWPAMPUAOK-UHFFFAOYSA-N
MW361.42 g/mol
LogP6.34
Rot. Bonds7

About 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile

3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile (PubChem CID 70702039) has the molecular formula C23H20FNO2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile
PubChem CID70702039
Molecular FormulaC23H20FNO2
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Name3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile
SMILESCCCCOc1cccc(-c2cc(C#N)cc(Oc3ccccc3F)c2)c1
InChIInChI=1S/C23H20FNO2/c1-2-3-11-26-20-8-6-7-18(14-20)19-12-17(16-25)13-21(15-19)27-23-10-5-4-9-22(23)24/h4-10,12-15H,2-3,11H2,1H3
InChIKeyUAKATWPAMPUAOK-UHFFFAOYSA-N
XLogP6.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile?
The IUPAC name of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile (CID 70702039) is 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile.
What is the SMILES notation for 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile?
The canonical SMILES for 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile is CCCCOc1cccc(-c2cc(C#N)cc(Oc3ccccc3F)c2)c1.
What is the InChIKey of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile?
The InChIKey is UAKATWPAMPUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2/c1-2-3-11-26-20-8-6-7-18(14-20)19-12-17(16-25)13-21(15-19)27-23-10-5-4-9-22(23)24/h4-10,12-15H,2-3,11H2,1H3.
What are the key properties of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile?
3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile has a molecular weight of 361.42 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzonitrile is sourced from PubChem (CID 70702039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).