1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C41H52F4O — CID 67738142

IUPAC1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C41H52F4O/c1-3-5-6-7-8-9-27-46-37-26-25-36(40(44)41(37)45)33-21-19-32(20-22-33)35-24-23-34(38(42)39(35)43)31-17-15-30(16-18-31)29-13-11-28(10-4-2)12-14-29/h19-26,28-31H,3-18,27H2,1-2H3
InChIKeyRTHOFIPYAOREIJ-UHFFFAOYSA-N
MW636.86 g/mol
LogP13.20
Rot. Bonds14

About 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 67738142) has the molecular formula C41H52F4O and a molecular weight of 636.86 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID67738142
Molecular FormulaC41H52F4O
Molecular Weight636.86 g/mol
Exact Mass636.40
IUPAC Name1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C41H52F4O/c1-3-5-6-7-8-9-27-46-37-26-25-36(40(44)41(37)45)33-21-19-32(20-22-33)35-24-23-34(38(42)39(35)43)31-17-15-30(16-18-31)29-13-11-28(10-4-2)12-14-29/h19-26,28-31H,3-18,27H2,1-2H3
InChIKeyRTHOFIPYAOREIJ-UHFFFAOYSA-N
XLogP13.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene with MolForge

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Related Compounds

1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 67738142) is 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is RTHOFIPYAOREIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F4O/c1-3-5-6-7-8-9-27-46-37-26-25-36(40(44)41(37)45)33-21-19-32(20-22-33)35-24-23-34(38(42)39(35)43)31-17-15-30(16-18-31)29-13-11-28(10-4-2)12-14-29/h19-26,28-31H,3-18,27H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 636.86 g/mol, XLogP of 13.20, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 67738142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).