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

C22H18FNO2 — CID 70702038

IUPAC3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile
SMILESCCCOc1cccc(-c2cc(C#N)cc(Oc3ccccc3F)c2)c1
InChIInChI=1S/C22H18FNO2/c1-2-10-25-19-7-5-6-17(13-19)18-11-16(15-24)12-20(14-18)26-22-9-4-3-8-21(22)23/h3-9,11-14H,2,10H2,1H3
InChIKeyAOVHTQDQGHGIRN-UHFFFAOYSA-N
MW347.39 g/mol
LogP5.95
Rot. Bonds6

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

3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile (PubChem CID 70702038) has the molecular formula C22H18FNO2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile
PubChem CID70702038
Molecular FormulaC22H18FNO2
Molecular Weight347.39 g/mol
Exact Mass347.13
IUPAC Name3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile
SMILESCCCOc1cccc(-c2cc(C#N)cc(Oc3ccccc3F)c2)c1
InChIInChI=1S/C22H18FNO2/c1-2-10-25-19-7-5-6-17(13-19)18-11-16(15-24)12-20(14-18)26-22-9-4-3-8-21(22)23/h3-9,11-14H,2,10H2,1H3
InChIKeyAOVHTQDQGHGIRN-UHFFFAOYSA-N
XLogP5.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile?
The IUPAC name of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile (CID 70702038) is 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile.
What is the SMILES notation for 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile?
The canonical SMILES for 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile is CCCOc1cccc(-c2cc(C#N)cc(Oc3ccccc3F)c2)c1.
What is the InChIKey of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile?
The InChIKey is AOVHTQDQGHGIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO2/c1-2-10-25-19-7-5-6-17(13-19)18-11-16(15-24)12-20(14-18)26-22-9-4-3-8-21(22)23/h3-9,11-14H,2,10H2,1H3.
What are the key properties of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile?
3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile has a molecular weight of 347.39 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzonitrile is sourced from PubChem (CID 70702038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).