2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene

C40H49F3 — CID 77345418

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
SMILESCC=CCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C40H49F3/c1-3-5-7-9-28-11-13-29(14-12-28)30-15-17-31(18-16-30)35-24-25-36(38(41)27-35)32-19-21-33(22-20-32)37-26-23-34(10-8-6-4-2)39(42)40(37)43/h4,6,19-31H,3,5,7-18H2,1-2H3
InChIKeyJVJDEAYHHHQSAY-UHFFFAOYSA-N
MW586.83 g/mol
LogP12.61
Rot. Bonds11

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene (PubChem CID 77345418) has the molecular formula C40H49F3 and a molecular weight of 586.83 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
PubChem CID77345418
Molecular FormulaC40H49F3
Molecular Weight586.83 g/mol
Exact Mass586.38
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
SMILESCC=CCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C40H49F3/c1-3-5-7-9-28-11-13-29(14-12-28)30-15-17-31(18-16-30)35-24-25-36(38(41)27-35)32-19-21-33(22-20-32)37-26-23-34(10-8-6-4-2)39(42)40(37)43/h4,6,19-31H,3,5,7-18H2,1-2H3
InChIKeyJVJDEAYHHHQSAY-UHFFFAOYSA-N
XLogP12.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
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'}

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736227
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
CID 77344238
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-fluoro-2-[(E)-pent-3-enyl]-6-(4-pentylcyclohexyl)naphthalene
CID 139862905
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
CID 67734760
2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
CID 77343500
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67738080
2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
CID 77344059

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene (CID 77345418) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene is CC=CCCc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene?
The InChIKey is JVJDEAYHHHQSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3/c1-3-5-7-9-28-11-13-29(14-12-28)30-15-17-31(18-16-30)35-24-25-36(38(41)27-35)32-19-21-33(22-20-32)37-26-23-34(10-8-6-4-2)39(42)40(37)43/h4,6,19-31H,3,5,7-18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene has a molecular weight of 586.83 g/mol, XLogP of 12.61, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene is sourced from PubChem (CID 77345418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).