5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

C37H34F8O2 — CID 59328444

IUPAC5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(OC(F)(F)F)c(F)c5)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C37H34F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-12-26(13-11-25)28-16-19-31(32(38)20-28)27-14-17-29(18-15-27)36(41,42)46-30-21-33(39)35(34(40)22-30)47-37(43,44)45/h10-24H,2-9H2,1H3
InChIKeyIGPXEXZYTYUICL-UHFFFAOYSA-N
MW662.66 g/mol
LogP12.32
Rot. Bonds11

About 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 59328444) has the molecular formula C37H34F8O2 and a molecular weight of 662.66 g/mol. Its IUPAC name is 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID59328444
Molecular FormulaC37H34F8O2
Molecular Weight662.66 g/mol
Exact Mass662.24
IUPAC Name5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(OC(F)(F)F)c(F)c5)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C37H34F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-12-26(13-11-25)28-16-19-31(32(38)20-28)27-14-17-29(18-15-27)36(41,42)46-30-21-33(39)35(34(40)22-30)47-37(43,44)45/h10-24H,2-9H2,1H3
InChIKeyIGPXEXZYTYUICL-UHFFFAOYSA-N
XLogP12.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.66
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383432
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
2-[[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59329314
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385097
2-[[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328902

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 59328444) is 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(OC(F)(F)F)c(F)c5)cc4)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is IGPXEXZYTYUICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F8O2/c1-2-3-4-5-23-6-8-24(9-7-23)25-10-12-26(13-11-25)28-16-19-31(32(38)20-28)27-14-17-29(18-15-27)36(41,42)46-30-21-33(39)35(34(40)22-30)47-37(43,44)45/h10-24H,2-9H2,1H3.
What are the key properties of 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 662.66 g/mol, XLogP of 12.32, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 59328444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).