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

C35H46F4 — CID 20621628

IUPAC1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(CCCCCCC)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C35H46F4/c1-3-5-7-8-9-11-28-20-21-30(34(38)32(28)36)31-23-22-29(33(37)35(31)39)27-18-16-26(17-19-27)25-14-12-24(13-15-25)10-6-4-2/h4,20-27H,2-3,5-19H2,1H3
InChIKeyYLHYMZHPCJIJNF-UHFFFAOYSA-N
MW542.75 g/mol
LogP11.47
Rot. Bonds12

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

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene (PubChem CID 20621628) has the molecular formula C35H46F4 and a molecular weight of 542.75 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
PubChem CID20621628
Molecular FormulaC35H46F4
Molecular Weight542.75 g/mol
Exact Mass542.35
IUPAC Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(CCCCCCC)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C35H46F4/c1-3-5-7-8-9-11-28-20-21-30(34(38)32(28)36)31-23-22-29(33(37)35(31)39)27-18-16-26(17-19-27)25-14-12-24(13-15-25)10-6-4-2/h4,20-27H,2-3,5-19H2,1H3
InChIKeyYLHYMZHPCJIJNF-UHFFFAOYSA-N
XLogP11.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 511.47
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'}

Analyze 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene with MolForge

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Related Compounds

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-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
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-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869023
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene (CID 20621628) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(CCCCCCC)c(F)c4F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene?
The InChIKey is YLHYMZHPCJIJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F4/c1-3-5-7-8-9-11-28-20-21-30(34(38)32(28)36)31-23-22-29(33(37)35(31)39)27-18-16-26(17-19-27)25-14-12-24(13-15-25)10-6-4-2/h4,20-27H,2-3,5-19H2,1H3.
What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene?
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene has a molecular weight of 542.75 g/mol, XLogP of 11.47, 12 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-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 20621628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).