1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene

C39H48F4 — CID 143772982

IUPAC1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C39H48F4/c1-3-4-5-6-7-8-9-32-22-23-33(37(41)36(32)40)30-18-20-31(21-19-30)35-25-24-34(38(42)39(35)43)29-16-14-28(15-17-29)27-12-10-26(2)11-13-27/h18-29H,3-17H2,1-2H3
InChIKeyRGPIYXQLJHDERW-UHFFFAOYSA-N
MW592.81 g/mol
LogP12.58
Rot. Bonds11

About 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene

1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene (PubChem CID 143772982) has the molecular formula C39H48F4 and a molecular weight of 592.81 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
PubChem CID143772982
Molecular FormulaC39H48F4
Molecular Weight592.81 g/mol
Exact Mass592.37
IUPAC Name1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C39H48F4/c1-3-4-5-6-7-8-9-32-22-23-33(37(41)36(32)40)30-18-20-31(21-19-30)35-25-24-34(38(42)39(35)43)29-16-14-28(15-17-29)27-12-10-26(2)11-13-27/h18-29H,3-17H2,1-2H3
InChIKeyRGPIYXQLJHDERW-UHFFFAOYSA-N
XLogP12.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene with MolForge

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Related Compounds

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene (CID 143772982) is 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The InChIKey is RGPIYXQLJHDERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4/c1-3-4-5-6-7-8-9-32-22-23-33(37(41)36(32)40)30-18-20-31(21-19-30)35-25-24-34(38(42)39(35)43)29-16-14-28(15-17-29)27-12-10-26(2)11-13-27/h18-29H,3-17H2,1-2H3.
What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene?
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene has a molecular weight of 592.81 g/mol, XLogP of 12.58, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene is sourced from PubChem (CID 143772982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).