5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene

C29H29F5O — CID 20705763

IUPAC5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
SMILESCc1ccc(-c2c(F)cc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1
InChIInChI=1S/C29H29F5O/c1-18-3-7-20(8-4-18)9-10-21-11-14-24(25(30)15-21)29(33,34)35-23-16-26(31)28(27(32)17-23)22-12-5-19(2)6-13-22/h5-6,11-18,20H,3-4,7-10H2,1-2H3
InChIKeyKIWXIKISHHDZMB-UHFFFAOYSA-N
MW488.54 g/mol
LogP8.97
Rot. Bonds7

About 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene

5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene (PubChem CID 20705763) has the molecular formula C29H29F5O and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene.

Molecular Properties

Compound Name5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
PubChem CID20705763
Molecular FormulaC29H29F5O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
SMILESCc1ccc(-c2c(F)cc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1
InChIInChI=1S/C29H29F5O/c1-18-3-7-20(8-4-18)9-10-21-11-14-24(25(30)15-21)29(33,34)35-23-16-26(31)28(27(32)17-23)22-12-5-19(2)6-13-22/h5-6,11-18,20H,3-4,7-10H2,1-2H3
InChIKeyKIWXIKISHHDZMB-UHFFFAOYSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 159559185
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548
5-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3-fluorophenyl]-1,3-difluorobenzene
CID 90179489
2-(3,5-difluoro-4-methylphenyl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene
CID 21136716
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 20654453
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
CID 154527366
2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20705646
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethyl]-2-[4-(4-methylphenyl)phenyl]benzene
CID 59931361
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)
CID 18720833

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene?
The IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene (CID 20705763) is 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene.
What is the SMILES notation for 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene?
The canonical SMILES for 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene is Cc1ccc(-c2c(F)cc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.
What is the InChIKey of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene?
The InChIKey is KIWXIKISHHDZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O/c1-18-3-7-20(8-4-18)9-10-21-11-14-24(25(30)15-21)29(33,34)35-23-16-26(31)28(27(32)17-23)22-12-5-19(2)6-13-22/h5-6,11-18,20H,3-4,7-10H2,1-2H3.
What are the key properties of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene?
5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene has a molecular weight of 488.54 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene is sourced from PubChem (CID 20705763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).