1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene

C36H40F4 — CID 67738437

IUPAC1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C36H40F4/c1-3-5-6-23-7-9-25(10-8-23)26-11-13-27(14-12-26)31-21-22-32(36(40)35(31)39)29-17-15-28(16-18-29)30-20-19-24(4-2)33(37)34(30)38/h3,15-23,25-27H,1,4-14H2,2H3
InChIKeyYVAHWYAYMXUHKQ-UHFFFAOYSA-N
MW548.71 g/mol
LogP11.19
Rot. Bonds8

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

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67738437) has the molecular formula C36H40F4 and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
PubChem CID67738437
Molecular FormulaC36H40F4
Molecular Weight548.71 g/mol
Exact Mass548.31
IUPAC Name1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C36H40F4/c1-3-5-6-23-7-9-25(10-8-23)26-11-13-27(14-12-26)31-21-22-32(36(40)35(31)39)29-17-15-28(16-18-29)30-20-19-24(4-2)33(37)34(30)38/h3,15-23,25-27H,1,4-14H2,2H3
InChIKeyYVAHWYAYMXUHKQ-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
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-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 77345546
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
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
2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868955
1-[4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 154607199
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]-3-chloro-4-ethyl-2-fluorobenzene
CID 59257319

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene (CID 67738437) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is YVAHWYAYMXUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4/c1-3-5-6-23-7-9-25(10-8-23)26-11-13-27(14-12-26)31-21-22-32(36(40)35(31)39)29-17-15-28(16-18-29)30-20-19-24(4-2)33(37)34(30)38/h3,15-23,25-27H,1,4-14H2,2H3.
What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 548.71 g/mol, XLogP of 11.19, 8 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-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67738437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).