4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane

C24H22F4N2O3 — CID 145315236

IUPAC4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane
SMILESCC.CCOC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1
InChIInChI=1S/C22H16F4N2O3.C2H6/c1-2-30-22(29,18-9-5-15(23)11-19(18)24)21(25,26)20-10-8-17(13-28-20)31-16-6-3-14(12-27)4-7-16;1-2/h3-11,13,29H,2H2,1H3;1-2H3
InChIKeyXWXCIXPPJILUDA-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.02
Rot. Bonds7

About 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane

4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane (PubChem CID 145315236) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane.

Molecular Properties

Compound Name4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane
PubChem CID145315236
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane
SMILESCC.CCOC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1
InChIInChI=1S/C22H16F4N2O3.C2H6/c1-2-30-22(29,18-9-5-15(23)11-19(18)24)21(25,26)20-10-8-17(13-28-20)31-16-6-3-14(12-27)4-7-16;1-2/h3-11,13,29H,2H2,1H3;1-2H3
InChIKeyXWXCIXPPJILUDA-UHFFFAOYSA-N
XLogP6.02
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
CID 157330326
4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
CID 134524236
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 134523884
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 123542030
tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate
CID 139465321
4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile
CID 160749814
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]pyridine-2-carbonitrile
CID 71138909
deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane
CID 159486155
2-[5-(4-cyanophenoxy)-2-pyridinyl]-2,2-difluoroacetic acid
CID 146400075
3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile
CID 151733319
4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 166650000
[1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate
CID 71621339

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
The IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane (CID 145315236) is 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane.
What is the SMILES notation for 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
The canonical SMILES for 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane is CC.CCOC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
The InChIKey is XWXCIXPPJILUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O3.C2H6/c1-2-30-22(29,18-9-5-15(23)11-19(18)24)21(25,26)20-10-8-17(13-28-20)31-16-6-3-14(12-27)4-7-16;1-2/h3-11,13,29H,2H2,1H3;1-2H3.
What are the key properties of 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane has a molecular weight of 462.44 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane is sourced from PubChem (CID 145315236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).