3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine

C30H27F5N2O — CID 162398338

IUPAC3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
SMILESCCCCC(CC)COc1ccc(-c2ccc(-c3ccccn3)nc2-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C30H27F5N2O/c1-3-5-8-18(4-2)17-38-20-12-10-19(11-13-20)21-14-15-23(22-9-6-7-16-36-22)37-30(21)24-25(31)27(33)29(35)28(34)26(24)32/h6-7,9-16,18H,3-5,8,17H2,1-2H3
InChIKeyLKJPPRJPCUDVFI-UHFFFAOYSA-N
MW526.55 g/mol
LogP8.77
Rot. Bonds10

About 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine

3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine (PubChem CID 162398338) has the molecular formula C30H27F5N2O and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
PubChem CID162398338
Molecular FormulaC30H27F5N2O
Molecular Weight526.55 g/mol
Exact Mass526.20
IUPAC Name3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
SMILESCCCCC(CC)COc1ccc(-c2ccc(-c3ccccn3)nc2-c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C30H27F5N2O/c1-3-5-8-18(4-2)17-38-20-12-10-19(11-13-20)21-14-15-23(22-9-6-7-16-36-22)37-30(21)24-25(31)27(33)29(35)28(34)26(24)32/h6-7,9-16,18H,3-5,8,17H2,1-2H3
InChIKeyLKJPPRJPCUDVFI-UHFFFAOYSA-N
XLogP8.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
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(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
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US10155760, Example 126
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CID 118419778
US10155760, Example 37
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US10155760, Example 43
CID 118420203
Aak1-IN-5
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US10155760, Example 125
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US10155760, Example 122
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
The IUPAC name of 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine (CID 162398338) is 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine.
What is the SMILES notation for 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
The canonical SMILES for 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine is CCCCC(CC)COc1ccc(-c2ccc(-c3ccccn3)nc2-c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
The InChIKey is LKJPPRJPCUDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O/c1-3-5-8-18(4-2)17-38-20-12-10-19(11-13-20)21-14-15-23(22-9-6-7-16-36-22)37-30(21)24-25(31)27(33)29(35)28(34)26(24)32/h6-7,9-16,18H,3-5,8,17H2,1-2H3.
What are the key properties of 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine?
3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine has a molecular weight of 526.55 g/mol, XLogP of 8.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine is sourced from PubChem (CID 162398338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).