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

C31H40F2 — CID 20621738

IUPAC1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)CC2)CC1
InChIInChI=1S/C31H40F2/c1-3-5-6-7-28-20-21-29(31(33)30(28)32)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(4-2)9-11-23/h4,16-25H,2-3,5-15H2,1H3
InChIKeySTAATVJJKAWGCO-UHFFFAOYSA-N
MW450.66 g/mol
LogP9.63
Rot. Bonds8

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

1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 20621738) has the molecular formula C31H40F2 and a molecular weight of 450.66 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
PubChem CID20621738
Molecular FormulaC31H40F2
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)CC2)CC1
InChIInChI=1S/C31H40F2/c1-3-5-6-7-28-20-21-29(31(33)30(28)32)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(4-2)9-11-23/h4,16-25H,2-3,5-15H2,1H3
InChIKeySTAATVJJKAWGCO-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 59.63
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'}

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Related Compounds

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139863852
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
CID 154607202

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene (CID 20621738) is 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene is C=CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is STAATVJJKAWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2/c1-3-5-6-7-28-20-21-29(31(33)30(28)32)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(4-2)9-11-23/h4,16-25H,2-3,5-15H2,1H3.
What are the key properties of 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene?
1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 450.66 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 20621738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).