2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine

C33H44FNO — CID 14496437

IUPAC2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC(C)CC)c(F)c3)cc2)nc1
InChIInChI=1S/C33H44FNO/c1-4-6-7-8-9-10-14-27-15-21-32(35-25-27)29-18-16-28(17-19-29)30-20-22-33(31(34)24-30)36-23-12-11-13-26(3)5-2/h15-22,24-26H,4-14,23H2,1-3H3
InChIKeyFRSLEXZQYAIDPN-UHFFFAOYSA-N
MW489.72 g/mol
LogP10.05
Rot. Bonds16

About 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine

2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine (PubChem CID 14496437) has the molecular formula C33H44FNO and a molecular weight of 489.72 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine
PubChem CID14496437
Molecular FormulaC33H44FNO
Molecular Weight489.72 g/mol
Exact Mass489.34
IUPAC Name2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC(C)CC)c(F)c3)cc2)nc1
InChIInChI=1S/C33H44FNO/c1-4-6-7-8-9-10-14-27-15-21-32(35-25-27)29-18-16-28(17-19-29)30-20-22-33(31(34)24-30)36-23-12-11-13-26(3)5-2/h15-22,24-26H,4-14,23H2,1-3H3
InChIKeyFRSLEXZQYAIDPN-UHFFFAOYSA-N
XLogP10.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 510.05
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 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine?
The IUPAC name of 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine (CID 14496437) is 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine.
What is the SMILES notation for 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine?
The canonical SMILES for 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine is CCCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC(C)CC)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine?
The InChIKey is FRSLEXZQYAIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FNO/c1-4-6-7-8-9-10-14-27-15-21-32(35-25-27)29-18-16-28(17-19-29)30-20-22-33(31(34)24-30)36-23-12-11-13-26(3)5-2/h15-22,24-26H,4-14,23H2,1-3H3.
What are the key properties of 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine?
2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine has a molecular weight of 489.72 g/mol, XLogP of 10.05, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine is sourced from PubChem (CID 14496437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).