4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene

C27H26F4O — CID 22440925

IUPAC4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene
SMILESCCC1CCC(c2c(F)cc(C)c(Oc3ccccc3-c3ccc(F)c(F)c3)c2F)CC1
InChIInChI=1S/C27H26F4O/c1-3-17-8-10-18(11-9-17)25-23(30)14-16(2)27(26(25)31)32-24-7-5-4-6-20(24)19-12-13-21(28)22(29)15-19/h4-7,12-15,17-18H,3,8-11H2,1-2H3
InChIKeyDWQLMPQPULXFFF-UHFFFAOYSA-N
MW442.50 g/mol
LogP8.69
Rot. Bonds5

About 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene

4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene (PubChem CID 22440925) has the molecular formula C27H26F4O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene
PubChem CID22440925
Molecular FormulaC27H26F4O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene
SMILESCCC1CCC(c2c(F)cc(C)c(Oc3ccccc3-c3ccc(F)c(F)c3)c2F)CC1
InChIInChI=1S/C27H26F4O/c1-3-17-8-10-18(11-9-17)25-23(30)14-16(2)27(26(25)31)32-24-7-5-4-6-20(24)19-12-13-21(28)22(29)15-19/h4-7,12-15,17-18H,3,8-11H2,1-2H3
InChIKeyDWQLMPQPULXFFF-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene
CID 22440430
7-(3,4-difluorophenyl)-3-(4-ethylcyclohexyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960320
ethylcyclopropane;1,2,4-trifluorobenzene
CID 157032368
2-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluoro-4-(3,4,5-trifluorophenoxy)benzene
CID 173305887
1-(4-ethylcyclohexyl)-4-(2-fluorophenyl)benzene
CID 139911152
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
CID 130256431
1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593478
2-(4-ethylcyclohexyl)oxy-4-fluoro-1-methylbenzene
CID 102990440
6-(3,4-difluorophenyl)-2-ethyl-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852568
2,3-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]-4-(4-propylcyclohexyl)benzene
CID 118595774

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene?
The IUPAC name of 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene (CID 22440925) is 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene is CCC1CCC(c2c(F)cc(C)c(Oc3ccccc3-c3ccc(F)c(F)c3)c2F)CC1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene?
The InChIKey is DWQLMPQPULXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O/c1-3-17-8-10-18(11-9-17)25-23(30)14-16(2)27(26(25)31)32-24-7-5-4-6-20(24)19-12-13-21(28)22(29)15-19/h4-7,12-15,17-18H,3,8-11H2,1-2H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene?
4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene has a molecular weight of 442.50 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)phenoxy]-2-(4-ethylcyclohexyl)-1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 22440925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).