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

C40H49F3 — CID 67737890

IUPAC1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C40H49F3/c1-3-5-6-7-8-9-10-34-23-26-37(40(43)39(34)42)33-21-17-31(18-22-33)35-24-25-36(38(41)27-35)32-19-15-30(16-20-32)29-13-11-28(4-2)12-14-29/h4,17-18,21-30,32H,2-3,5-16,19-20H2,1H3
InChIKeyCWVYEQPMOYUXPM-UHFFFAOYSA-N
MW586.83 g/mol
LogP12.61
Rot. Bonds12

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

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene (PubChem CID 67737890) has the molecular formula C40H49F3 and a molecular weight of 586.83 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
PubChem CID67737890
Molecular FormulaC40H49F3
Molecular Weight586.83 g/mol
Exact Mass586.38
IUPAC Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C40H49F3/c1-3-5-6-7-8-9-10-34-23-26-37(40(43)39(34)42)33-21-17-31(18-22-33)35-24-25-36(38(41)27-35)32-19-15-30(16-20-32)29-13-11-28(4-2)12-14-29/h4,17-18,21-30,32H,2-3,5-16,19-20H2,1H3
InChIKeyCWVYEQPMOYUXPM-UHFFFAOYSA-N
XLogP12.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 20621738
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene (CID 67737890) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
The InChIKey is CWVYEQPMOYUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3/c1-3-5-6-7-8-9-10-34-23-26-37(40(43)39(34)42)33-21-17-31(18-22-33)35-24-25-36(38(41)27-35)32-19-15-30(16-20-32)29-13-11-28(4-2)12-14-29/h4,17-18,21-30,32H,2-3,5-16,19-20H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene?
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene has a molecular weight of 586.83 g/mol, XLogP of 12.61, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene is sourced from PubChem (CID 67737890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).