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

C33H44FNO2 — CID 19046979

IUPAC2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C33H44FNO2/c1-3-5-7-9-11-13-25-36-30-21-19-28(20-22-30)27-15-17-29(18-16-27)31-23-24-32(33(34)35-31)37-26-14-12-10-8-6-4-2/h15-24H,3-14,25-26H2,1-2H3
InChIKeyCMOCKCDBLUZFLY-UHFFFAOYSA-N
MW505.72 g/mol
LogP10.03
Rot. Bonds18

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

2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine (PubChem CID 19046979) has the molecular formula C33H44FNO2 and a molecular weight of 505.72 g/mol. Its IUPAC name is 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine
PubChem CID19046979
Molecular FormulaC33H44FNO2
Molecular Weight505.72 g/mol
Exact Mass505.34
IUPAC Name2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C33H44FNO2/c1-3-5-7-9-11-13-25-36-30-21-19-28(20-22-30)27-15-17-29(18-16-27)31-23-24-32(33(34)35-31)37-26-14-12-10-8-6-4-2/h15-24H,3-14,25-26H2,1-2H3
InChIKeyCMOCKCDBLUZFLY-UHFFFAOYSA-N
XLogP10.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-octoxyphenyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine (CID 19046979) is 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCC)c(F)n3)cc2)cc1.
What is the InChIKey of 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine?
The InChIKey is CMOCKCDBLUZFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FNO2/c1-3-5-7-9-11-13-25-36-30-21-19-28(20-22-30)27-15-17-29(18-16-27)31-23-24-32(33(34)35-31)37-26-14-12-10-8-6-4-2/h15-24H,3-14,25-26H2,1-2H3.
What are the key properties of 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine?
2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine has a molecular weight of 505.72 g/mol, XLogP of 10.03, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-octoxy-6-[4-(4-octoxyphenyl)phenyl]pyridine is sourced from PubChem (CID 19046979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).