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

C39H47F3O — CID 67737931

IUPAC1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C39H47F3O/c1-3-5-6-7-8-25-43-37-24-23-35(38(41)39(37)42)32-19-15-30(16-20-32)33-21-22-34(36(40)26-33)31-17-13-29(14-18-31)28-11-9-27(4-2)10-12-28/h4,15-16,19-24,26-29,31H,2-3,5-14,17-18,25H2,1H3
InChIKeyWYSTXEHJRYKNNC-UHFFFAOYSA-N
MW588.80 g/mol
LogP12.05
Rot. Bonds12

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

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene (PubChem CID 67737931) has the molecular formula C39H47F3O and a molecular weight of 588.80 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
PubChem CID67737931
Molecular FormulaC39H47F3O
Molecular Weight588.80 g/mol
Exact Mass588.36
IUPAC Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C39H47F3O/c1-3-5-6-7-8-25-43-37-24-23-35(38(41)39(37)42)32-19-15-30(16-20-32)33-21-22-34(36(40)26-33)31-17-13-29(14-18-31)28-11-9-27(4-2)10-12-28/h4,15-16,19-24,26-29,31H,2-3,5-14,17-18,25H2,1H3
InChIKeyWYSTXEHJRYKNNC-UHFFFAOYSA-N
XLogP12.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-heptoxybenzene with MolForge

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Related Compounds

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene (CID 67737931) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)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-heptoxybenzene?
The InChIKey is WYSTXEHJRYKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3O/c1-3-5-6-7-8-25-43-37-24-23-35(38(41)39(37)42)32-19-15-30(16-20-32)33-21-22-34(36(40)26-33)31-17-13-29(14-18-31)28-11-9-27(4-2)10-12-28/h4,15-16,19-24,26-29,31H,2-3,5-14,17-18,25H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene?
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene has a molecular weight of 588.80 g/mol, XLogP of 12.05, 12 rotatable bonds, 0 hydrogen bond donors, and 1 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-heptoxybenzene is sourced from PubChem (CID 67737931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).