1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C31H33F3 — CID 77470860

IUPAC1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C=Cc4ccc(CC)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C31H33F3/c1-3-5-21-8-14-25(15-9-21)27-18-19-28(31(34)30(27)33)26-16-10-22(11-17-26)6-7-23-12-13-24(4-2)29(32)20-23/h6-7,10-13,16-21,25H,3-5,8-9,14-15H2,1-2H3
InChIKeyLILKOFFETAKAFY-UHFFFAOYSA-N
MW462.60 g/mol
LogP9.58
Rot. Bonds7

About 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 77470860) has the molecular formula C31H33F3 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
PubChem CID77470860
Molecular FormulaC31H33F3
Molecular Weight462.60 g/mol
Exact Mass462.25
IUPAC Name1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C=Cc4ccc(CC)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C31H33F3/c1-3-5-21-8-14-25(15-9-21)27-18-19-28(31(34)30(27)33)26-16-10-22(11-17-26)6-7-23-12-13-24(4-2)29(32)20-23/h6-7,10-13,16-21,25H,3-5,8-9,14-15H2,1-2H3
InChIKeyLILKOFFETAKAFY-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene
CID 77470859
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[4-[2-(4-butyl-3-fluorophenyl)ethenyl]cyclohexyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470774
1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470391
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
1-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331621
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430318

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 77470860) is 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(-c3ccc(C=Cc4ccc(CC)c(F)c4)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is LILKOFFETAKAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3/c1-3-5-21-8-14-25(15-9-21)27-18-19-28(31(34)30(27)33)26-16-10-22(11-17-26)6-7-23-12-13-24(4-2)29(32)20-23/h6-7,10-13,16-21,25H,3-5,8-9,14-15H2,1-2H3.
What are the key properties of 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 462.60 g/mol, XLogP of 9.58, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethyl-3-fluorophenyl)ethenyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 77470860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).