2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene

C38H41F7O — CID 59330050

IUPAC2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCCCCc1ccc(C(F)(F)OC2CCC(C3CCC(c4ccc(-c5cc(F)c(C=C(F)F)c(F)c5)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C38H41F7O/c1-2-3-4-5-24-6-15-30(16-7-24)38(44,45)46-31-17-12-26(13-18-31)25-8-10-27(11-9-25)28-14-19-32(34(39)20-28)29-21-35(40)33(23-37(42)43)36(41)22-29/h6-7,14-16,19-23,25-27,31H,2-5,8-13,17-18H2,1H3
InChIKeyCFNVCRGOUGGAHG-UHFFFAOYSA-N
MW646.73 g/mol
LogP12.34
Rot. Bonds11

About 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene

2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 59330050) has the molecular formula C38H41F7O and a molecular weight of 646.73 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID59330050
Molecular FormulaC38H41F7O
Molecular Weight646.73 g/mol
Exact Mass646.30
IUPAC Name2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCCCCc1ccc(C(F)(F)OC2CCC(C3CCC(c4ccc(-c5cc(F)c(C=C(F)F)c(F)c5)c(F)c4)CC3)CC2)cc1
InChIInChI=1S/C38H41F7O/c1-2-3-4-5-24-6-15-30(16-7-24)38(44,45)46-31-17-12-26(13-18-31)25-8-10-27(11-9-25)28-14-19-32(34(39)20-28)29-21-35(40)33(23-37(42)43)36(41)22-29/h6-7,14-16,19-23,25-27,31H,2-5,8-13,17-18H2,1H3
InChIKeyCFNVCRGOUGGAHG-UHFFFAOYSA-N
XLogP12.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 59328306
2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59329068
4-[4-[(4-but-3-enylphenyl)-difluoromethoxy]cyclohexyl]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329637
5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
CID 59329662
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328937
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 141052812
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 89280301
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59328691
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 59330050) is 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene is CCCCCc1ccc(C(F)(F)OC2CCC(C3CCC(c4ccc(-c5cc(F)c(C=C(F)F)c(F)c5)c(F)c4)CC3)CC2)cc1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is CFNVCRGOUGGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F7O/c1-2-3-4-5-24-6-15-30(16-7-24)38(44,45)46-31-17-12-26(13-18-31)25-8-10-27(11-9-25)28-14-19-32(34(39)20-28)29-21-35(40)33(23-37(42)43)36(41)22-29/h6-7,14-16,19-23,25-27,31H,2-5,8-13,17-18H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene?
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 646.73 g/mol, XLogP of 12.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59330050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).