2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine

C25H27F2NO3 — CID 70458775

IUPAC2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine
SMILESCCCOc1ccc(C(C)(COCc2cccc(Oc3ccccc3)n2)C(F)F)cc1
InChIInChI=1S/C25H27F2NO3/c1-3-16-30-21-14-12-19(13-15-21)25(2,24(26)27)18-29-17-20-8-7-11-23(28-20)31-22-9-5-4-6-10-22/h4-15,24H,3,16-18H2,1-2H3
InChIKeyWTWPEBADMJOPSE-UHFFFAOYSA-N
MW427.49 g/mol
LogP6.40
Rot. Bonds11

About 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine

2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine (PubChem CID 70458775) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine
PubChem CID70458775
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Name2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine
SMILESCCCOc1ccc(C(C)(COCc2cccc(Oc3ccccc3)n2)C(F)F)cc1
InChIInChI=1S/C25H27F2NO3/c1-3-16-30-21-14-12-19(13-15-21)25(2,24(26)27)18-29-17-20-8-7-11-23(28-20)31-22-9-5-4-6-10-22/h4-15,24H,3,16-18H2,1-2H3
InChIKeyWTWPEBADMJOPSE-UHFFFAOYSA-N
XLogP6.40
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-(4-propoxyphenoxy)pyridine
CID 61229354
2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
CID 54291502
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
6-(4-propoxyphenoxy)pyridin-2-amine
CID 80653556
2-ethyl-6-phenoxypyridine
CID 19828151
2-phenoxy-6-(propan-2-yloxymethyl)pyridine
CID 154321381
2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol
CID 14538305
1-phenoxy-4-(3-propoxypropoxy)benzene
CID 14353104
2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine
CID 14538352
2-phenoxy-6-(1,1,2,2-tetrafluoroethoxy)pyridine
CID 87974377
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine?
The IUPAC name of 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine (CID 70458775) is 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine?
The canonical SMILES for 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine is CCCOc1ccc(C(C)(COCc2cccc(Oc3ccccc3)n2)C(F)F)cc1.
What is the InChIKey of 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine?
The InChIKey is WTWPEBADMJOPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-3-16-30-21-14-12-19(13-15-21)25(2,24(26)27)18-29-17-20-8-7-11-23(28-20)31-22-9-5-4-6-10-22/h4-15,24H,3,16-18H2,1-2H3.
What are the key properties of 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine?
2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine has a molecular weight of 427.49 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine is sourced from PubChem (CID 70458775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).