3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine

C38H46F2N2O3 — CID 57307302

IUPAC3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ncc(Oc3cnc(-c4ccc(OCCCCCCCC)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C38H46F2N2O3/c1-3-5-7-9-11-13-23-43-31-19-15-29(16-20-31)37-35(39)25-33(27-41-37)45-34-26-36(40)38(42-28-34)30-17-21-32(22-18-30)44-24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeyQGTFYEHDWAADRI-UHFFFAOYSA-N
MW616.79 g/mol
LogP11.36
Rot. Bonds20

About 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine

3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine (PubChem CID 57307302) has the molecular formula C38H46F2N2O3 and a molecular weight of 616.79 g/mol. Its IUPAC name is 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine
PubChem CID57307302
Molecular FormulaC38H46F2N2O3
Molecular Weight616.79 g/mol
Exact Mass616.35
IUPAC Name3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ncc(Oc3cnc(-c4ccc(OCCCCCCCC)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C38H46F2N2O3/c1-3-5-7-9-11-13-23-43-31-19-15-29(16-20-31)37-35(39)25-33(27-41-37)45-34-26-36(40)38(42-28-34)30-17-21-32(22-18-30)44-24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeyQGTFYEHDWAADRI-UHFFFAOYSA-N
XLogP11.36
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pilavapadin
CID 118419773
(5s)-3-(5,6-Dihydro-2h-Pyran-3-Yl)-1-Fluoro-7-(2-Fluoropyridin-3-Yl)spiro[chromeno[2,3-C]pyridine-5,4'-[1,3]oxazol]-2'-Amine
CID 53465141
example 385 [US8883782]
CID 67436561
3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
3-(4-Methoxy-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480238
3-(4-Fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480242
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenethyl-pyridine
CID 44371959
Spiro[5H-[1]benzopyrano[2,3-c]pyridine-5,4'(5'H)-oxazol]-2'-amine, 3-(3,6-dihydro-2H-pyran-4-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)-, (4'S)-
CID 53464944
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-phenylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466122
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine?
The IUPAC name of 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine (CID 57307302) is 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine.
What is the SMILES notation for 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine?
The canonical SMILES for 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine is CCCCCCCCOc1ccc(-c2ncc(Oc3cnc(-c4ccc(OCCCCCCCC)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine?
The InChIKey is QGTFYEHDWAADRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N2O3/c1-3-5-7-9-11-13-23-43-31-19-15-29(16-20-31)37-35(39)25-33(27-41-37)45-34-26-36(40)38(42-28-34)30-17-21-32(22-18-30)44-24-14-12-10-8-6-4-2/h15-22,25-28H,3-14,23-24H2,1-2H3.
What are the key properties of 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine?
3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine has a molecular weight of 616.79 g/mol, XLogP of 11.36, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[5-fluoro-6-(4-octoxyphenyl)-3-pyridinyl]oxy]-2-(4-octoxyphenyl)pyridine is sourced from PubChem (CID 57307302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).