1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene

C39H46F4 — CID 67738474

IUPAC1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C39H46F4/c1-3-5-7-9-32-22-23-33(37(41)36(32)40)30-18-20-31(21-19-30)35-25-24-34(38(42)39(35)43)29-16-14-28(15-17-29)27-12-10-26(11-13-27)8-6-4-2/h4,18-29H,2-3,5-17H2,1H3
InChIKeyYTRZARKEOSJWKP-UHFFFAOYSA-N
MW590.79 g/mol
LogP12.36
Rot. Bonds11

About 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67738474) has the molecular formula C39H46F4 and a molecular weight of 590.79 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
PubChem CID67738474
Molecular FormulaC39H46F4
Molecular Weight590.79 g/mol
Exact Mass590.35
IUPAC Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C39H46F4/c1-3-5-7-9-32-22-23-33(37(41)36(32)40)30-18-20-31(21-19-30)35-25-24-34(38(42)39(35)43)29-16-14-28(15-17-29)27-12-10-26(11-13-27)8-6-4-2/h4,18-29H,2-3,5-17H2,1H3
InChIKeyYTRZARKEOSJWKP-UHFFFAOYSA-N
XLogP12.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 512.36
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-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 154607339
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 77345546
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene (CID 67738474) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is YTRZARKEOSJWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F4/c1-3-5-7-9-32-22-23-33(37(41)36(32)40)30-18-20-31(21-19-30)35-25-24-34(38(42)39(35)43)29-16-14-28(15-17-29)27-12-10-26(11-13-27)8-6-4-2/h4,18-29H,2-3,5-17H2,1H3.
What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene?
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 590.79 g/mol, XLogP of 12.36, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67738474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).