3-pentoxy-4-phenylbenzonitrile

C18H19NO — CID 23172200

IUPAC3-pentoxy-4-phenylbenzonitrile
SMILESCCCCCOc1cc(C#N)ccc1-c1ccccc1
InChIInChI=1S/C18H19NO/c1-2-3-7-12-20-18-13-15(14-19)10-11-17(18)16-8-5-4-6-9-16/h4-6,8-11,13H,2-3,7,12H2,1H3
InChIKeyHNRHYEWNEIOARP-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.79
Rot. Bonds6

About 3-pentoxy-4-phenylbenzonitrile

3-pentoxy-4-phenylbenzonitrile (PubChem CID 23172200) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-pentoxy-4-phenylbenzonitrile.

Molecular Properties

Compound Name3-pentoxy-4-phenylbenzonitrile
PubChem CID23172200
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-pentoxy-4-phenylbenzonitrile
SMILESCCCCCOc1cc(C#N)ccc1-c1ccccc1
InChIInChI=1S/C18H19NO/c1-2-3-7-12-20-18-13-15(14-19)10-11-17(18)16-8-5-4-6-9-16/h4-6,8-11,13H,2-3,7,12H2,1H3
InChIKeyHNRHYEWNEIOARP-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentoxy-4-phenylbenzonitrile?
The IUPAC name of 3-pentoxy-4-phenylbenzonitrile (CID 23172200) is 3-pentoxy-4-phenylbenzonitrile.
What is the SMILES notation for 3-pentoxy-4-phenylbenzonitrile?
The canonical SMILES for 3-pentoxy-4-phenylbenzonitrile is CCCCCOc1cc(C#N)ccc1-c1ccccc1.
What is the InChIKey of 3-pentoxy-4-phenylbenzonitrile?
The InChIKey is HNRHYEWNEIOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-2-3-7-12-20-18-13-15(14-19)10-11-17(18)16-8-5-4-6-9-16/h4-6,8-11,13H,2-3,7,12H2,1H3.
What are the key properties of 3-pentoxy-4-phenylbenzonitrile?
3-pentoxy-4-phenylbenzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-4-phenylbenzonitrile is sourced from PubChem (CID 23172200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).