2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane

C29H27F7O2 — CID 58756010

IUPAC2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane
SMILESCc1ccc(OC(F)(F)c2c(F)cc(-c3c(C)cc(C4CCC(C)CO4)cc3C)cc2F)cc1C(F)(F)F
InChIInChI=1S/C29H27F7O2/c1-15-5-8-25(37-14-15)19-9-17(3)26(18(4)10-19)20-11-23(30)27(24(31)12-20)29(35,36)38-21-7-6-16(2)22(13-21)28(32,33)34/h6-7,9-13,15,25H,5,8,14H2,1-4H3
InChIKeyZXINTXJZUIWIJI-UHFFFAOYSA-N
MW540.52 g/mol
LogP9.19
Rot. Bonds5

About 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane

2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane (PubChem CID 58756010) has the molecular formula C29H27F7O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane
PubChem CID58756010
Molecular FormulaC29H27F7O2
Molecular Weight540.52 g/mol
Exact Mass540.19
IUPAC Name2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane
SMILESCc1ccc(OC(F)(F)c2c(F)cc(-c3c(C)cc(C4CCC(C)CO4)cc3C)cc2F)cc1C(F)(F)F
InChIInChI=1S/C29H27F7O2/c1-15-5-8-25(37-14-15)19-9-17(3)26(18(4)10-19)20-11-23(30)27(24(31)12-20)29(35,36)38-21-7-6-16(2)22(13-21)28(32,33)34/h6-7,9-13,15,25H,5,8,14H2,1-4H3
InChIKeyZXINTXJZUIWIJI-UHFFFAOYSA-N
XLogP9.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane with MolForge

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Related Compounds

2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
2-[4-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]phenyl]-3,5-dimethylphenyl]-5-methyloxane;bis(2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane);bis(2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]phenyl]-3,5-dimethylphenyl]-5-methyloxane);bis(2-[4-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-3,5-dimethylphenyl]-5-methyloxane);(3,5-difluoro-4-methylphenyl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]benzoate;(3,5-difluoro-4-methylphenyl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate
CID 158350758
2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144978966
2-[4-[(5,7-difluoro-6-propylnaphthalen-2-yl)oxy-difluoromethyl]-3,5-difluorophenyl]-5-methyloxane
CID 121367406
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
[5-[difluoro-[2-fluoro-4-[4-(5-methyloxan-2-yl)phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 134375000
2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)
CID 159168832
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
CID 138468139
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144686981
2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 145223015
2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene
CID 58756011
2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;bis(2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane);2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);bis(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)
CID 160877422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane (CID 58756010) is 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane is Cc1ccc(OC(F)(F)c2c(F)cc(-c3c(C)cc(C4CCC(C)CO4)cc3C)cc2F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane?
The InChIKey is ZXINTXJZUIWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7O2/c1-15-5-8-25(37-14-15)19-9-17(3)26(18(4)10-19)20-11-23(30)27(24(31)12-20)29(35,36)38-21-7-6-16(2)22(13-21)28(32,33)34/h6-7,9-13,15,25H,5,8,14H2,1-4H3.
What are the key properties of 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane?
2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane has a molecular weight of 540.52 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane is sourced from PubChem (CID 58756010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).