2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine

C28H40FNO — CID 19046974

IUPAC2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F
InChIInChI=1S/C28H40FNO/c1-3-5-7-9-21-31-27-20-19-26(30-28(27)29)25-17-15-24(16-18-25)23-13-11-22(12-14-23)10-8-6-4-2/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyZLZPEDBFGHOELG-UHFFFAOYSA-N
MW425.63 g/mol
LogP8.70
Rot. Bonds12

About 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine

2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine (PubChem CID 19046974) has the molecular formula C28H40FNO and a molecular weight of 425.63 g/mol. Its IUPAC name is 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
PubChem CID19046974
Molecular FormulaC28H40FNO
Molecular Weight425.63 g/mol
Exact Mass425.31
IUPAC Name2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
SMILESCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F
InChIInChI=1S/C28H40FNO/c1-3-5-7-9-21-31-27-20-19-26(30-28(27)29)25-17-15-24(16-18-25)23-13-11-22(12-14-23)10-8-6-4-2/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyZLZPEDBFGHOELG-UHFFFAOYSA-N
XLogP8.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.63
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine (CID 19046974) is 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine is CCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F.
What is the InChIKey of 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The InChIKey is ZLZPEDBFGHOELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FNO/c1-3-5-7-9-21-31-27-20-19-26(30-28(27)29)25-17-15-24(16-18-25)23-13-11-22(12-14-23)10-8-6-4-2/h15-20,22-23H,3-14,21H2,1-2H3.
What are the key properties of 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine has a molecular weight of 425.63 g/mol, XLogP of 8.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hexoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 19046974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).