2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene

C34H45F3 — CID 77470253

IUPAC2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCc1ccc(C2CCC(C=Cc3ccc(C4CCC(CCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C34H45F3/c1-3-5-6-8-26-14-21-30(32(35)23-26)27-15-11-25(12-16-27)13-19-29-20-22-31(34(37)33(29)36)28-17-9-24(7-4-2)10-18-28/h13-14,19-25,27-28H,3-12,15-18H2,1-2H3
InChIKeyXETHEWMQIMPLMW-UHFFFAOYSA-N
MW510.73 g/mol
LogP10.90
Rot. Bonds10

About 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene

2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene (PubChem CID 77470253) has the molecular formula C34H45F3 and a molecular weight of 510.73 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
PubChem CID77470253
Molecular FormulaC34H45F3
Molecular Weight510.73 g/mol
Exact Mass510.35
IUPAC Name2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCc1ccc(C2CCC(C=Cc3ccc(C4CCC(CCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C34H45F3/c1-3-5-6-8-26-14-21-30(32(35)23-26)27-15-11-25(12-16-27)13-19-29-20-22-31(34(37)33(29)36)28-17-9-24(7-4-2)10-18-28/h13-14,19-25,27-28H,3-12,15-18H2,1-2H3
InChIKeyXETHEWMQIMPLMW-UHFFFAOYSA-N
XLogP10.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470250
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470247
1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470391
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
1-(4-ethylphenyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470319
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
CID 58141647
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 77470278
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene (CID 77470253) is 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene is CCCCCc1ccc(C2CCC(C=Cc3ccc(C4CCC(CCC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene?
The InChIKey is XETHEWMQIMPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3/c1-3-5-6-8-26-14-21-30(32(35)23-26)27-15-11-25(12-16-27)13-19-29-20-22-31(34(37)33(29)36)28-17-9-24(7-4-2)10-18-28/h13-14,19-25,27-28H,3-12,15-18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene?
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene has a molecular weight of 510.73 g/mol, XLogP of 10.90, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethenyl]-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 77470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).