4-phenyl-3-propoxybenzonitrile

C16H15NO — CID 23172199

IUPAC4-phenyl-3-propoxybenzonitrile
SMILESCCCOc1cc(C#N)ccc1-c1ccccc1
InChIInChI=1S/C16H15NO/c1-2-10-18-16-11-13(12-17)8-9-15(16)14-6-4-3-5-7-14/h3-9,11H,2,10H2,1H3
InChIKeyJRQQSXSOBJHZCE-UHFFFAOYSA-N
MW237.30 g/mol
LogP4.01
Rot. Bonds4

About 4-phenyl-3-propoxybenzonitrile

4-phenyl-3-propoxybenzonitrile (PubChem CID 23172199) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-phenyl-3-propoxybenzonitrile.

Molecular Properties

Compound Name4-phenyl-3-propoxybenzonitrile
PubChem CID23172199
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name4-phenyl-3-propoxybenzonitrile
SMILESCCCOc1cc(C#N)ccc1-c1ccccc1
InChIInChI=1S/C16H15NO/c1-2-10-18-16-11-13(12-17)8-9-15(16)14-6-4-3-5-7-14/h3-9,11H,2,10H2,1H3
InChIKeyJRQQSXSOBJHZCE-UHFFFAOYSA-N
XLogP4.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-propoxybenzonitrile?
The IUPAC name of 4-phenyl-3-propoxybenzonitrile (CID 23172199) is 4-phenyl-3-propoxybenzonitrile.
What is the SMILES notation for 4-phenyl-3-propoxybenzonitrile?
The canonical SMILES for 4-phenyl-3-propoxybenzonitrile is CCCOc1cc(C#N)ccc1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-propoxybenzonitrile?
The InChIKey is JRQQSXSOBJHZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-2-10-18-16-11-13(12-17)8-9-15(16)14-6-4-3-5-7-14/h3-9,11H,2,10H2,1H3.
What are the key properties of 4-phenyl-3-propoxybenzonitrile?
4-phenyl-3-propoxybenzonitrile has a molecular weight of 237.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-propoxybenzonitrile is sourced from PubChem (CID 23172199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).