4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol

C31H17F8NO2 — CID 143980048

IUPAC4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(O)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C31H17F8NO2/c1-15-2-7-28(40-14-15)18-11-24(34)29(25(35)12-18)31(38,39)42-19-4-6-20(23(33)13-19)16-3-5-21(22(32)8-16)17-9-26(36)30(41)27(37)10-17/h2-14,41H,1H3
InChIKeyHKGVWYDBGAZEOK-UHFFFAOYSA-N
MW587.47 g/mol
LogP9.06
Rot. Bonds6

About 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol

4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol (PubChem CID 143980048) has the molecular formula C31H17F8NO2 and a molecular weight of 587.47 g/mol. Its IUPAC name is 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol
PubChem CID143980048
Molecular FormulaC31H17F8NO2
Molecular Weight587.47 g/mol
Exact Mass587.11
IUPAC Name4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(O)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C31H17F8NO2/c1-15-2-7-28(40-14-15)18-11-24(34)29(25(35)12-18)31(38,39)42-19-4-6-20(23(33)13-19)16-3-5-21(22(32)8-16)17-9-26(36)30(41)27(37)10-17/h2-14,41H,1H3
InChIKeyHKGVWYDBGAZEOK-UHFFFAOYSA-N
XLogP9.06
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.47
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 143980156
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(4-methylphenyl)pyridine
CID 145497031
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
CID 143980133
5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 58383679
2-[4-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propylpyridine
CID 134222412
2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane
CID 143980055
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
2-[[3,4-difluoro-5-(fluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134479170
6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol?
The IUPAC name of 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol (CID 143980048) is 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol?
The canonical SMILES for 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(O)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol?
The InChIKey is HKGVWYDBGAZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F8NO2/c1-15-2-7-28(40-14-15)18-11-24(34)29(25(35)12-18)31(38,39)42-19-4-6-20(23(33)13-19)16-3-5-21(22(32)8-16)17-9-26(36)30(41)27(37)10-17/h2-14,41H,1H3.
What are the key properties of 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol?
4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol has a molecular weight of 587.47 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol is sourced from PubChem (CID 143980048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).