5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine

C23H24FN — CID 19386282

IUPAC5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine
SMILESCC/C=C/C1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C23H24FN/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-16-23(25-17-20)21-12-14-22(24)15-13-21/h3-4,11-19H,2,5-8H2,1H3/b4-3+
InChIKeyYKLMGPSMLPHRFQ-ONEGZZNKSA-N
MW333.45 g/mol
LogP6.01
Rot. Bonds3

About 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine

5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine (PubChem CID 19386282) has the molecular formula C23H24FN and a molecular weight of 333.45 g/mol. Its IUPAC name is 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine
PubChem CID19386282
Molecular FormulaC23H24FN
Molecular Weight333.45 g/mol
Exact Mass333.19
IUPAC Name5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine
SMILESCC/C=C/C1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C23H24FN/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-16-23(25-17-20)21-12-14-22(24)15-13-21/h3-4,11-19H,2,5-8H2,1H3/b4-3+
InChIKeyYKLMGPSMLPHRFQ-ONEGZZNKSA-N
XLogP6.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine?
The IUPAC name of 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine (CID 19386282) is 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine.
What is the SMILES notation for 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine?
The canonical SMILES for 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine is CC/C=C/C1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1.
What is the InChIKey of 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine?
The InChIKey is YKLMGPSMLPHRFQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H24FN/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-16-23(25-17-20)21-12-14-22(24)15-13-21/h3-4,11-19H,2,5-8H2,1H3/b4-3+.
What are the key properties of 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine?
5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine has a molecular weight of 333.45 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethynyl]-2-(4-fluorophenyl)pyridine is sourced from PubChem (CID 19386282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).