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

C30H44FNO — CID 19046965

IUPAC2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F
InChIInChI=1S/C30H44FNO/c1-3-5-7-8-9-11-23-33-29-22-21-28(32-30(29)31)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2/h17-22,24-25H,3-16,23H2,1-2H3
InChIKeyIGMWCFWECCADFH-UHFFFAOYSA-N
MW453.69 g/mol
LogP9.48
Rot. Bonds14

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

2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine (PubChem CID 19046965) has the molecular formula C30H44FNO and a molecular weight of 453.69 g/mol. Its IUPAC name is 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
PubChem CID19046965
Molecular FormulaC30H44FNO
Molecular Weight453.69 g/mol
Exact Mass453.34
IUPAC Name2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F
InChIInChI=1S/C30H44FNO/c1-3-5-7-8-9-11-23-33-29-22-21-28(32-30(29)31)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2/h17-22,24-25H,3-16,23H2,1-2H3
InChIKeyIGMWCFWECCADFH-UHFFFAOYSA-N
XLogP9.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 59.48
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-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine (CID 19046965) is 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine is CCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)nc1F.
What is the InChIKey of 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
The InChIKey is IGMWCFWECCADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FNO/c1-3-5-7-8-9-11-23-33-29-22-21-28(32-30(29)31)27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-10-6-4-2/h17-22,24-25H,3-16,23H2,1-2H3.
What are the key properties of 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine?
2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine has a molecular weight of 453.69 g/mol, XLogP of 9.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-octoxy-6-[4-(4-pentylcyclohexyl)phenyl]pyridine is sourced from PubChem (CID 19046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).