2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene

C36H54F2 — CID 118886222

IUPAC2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
SMILESC=CCCCC1CCC(C2CCC(c3ccc(CC/C=C/C4CCC(CCC)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C36H54F2/c1-3-5-6-10-29-17-19-30(20-18-29)31-21-23-32(24-22-31)34-26-25-33(35(37)36(34)38)12-8-7-11-28-15-13-27(9-4-2)14-16-28/h3,7,11,25-32H,1,4-6,8-10,12-24H2,2H3/b11-7+
InChIKeyYEXWQUQBHWNTFU-YRNVUSSQSA-N
MW524.82 g/mol
LogP11.50
Rot. Bonds12

About 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene

2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene (PubChem CID 118886222) has the molecular formula C36H54F2 and a molecular weight of 524.82 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
PubChem CID118886222
Molecular FormulaC36H54F2
Molecular Weight524.82 g/mol
Exact Mass524.42
IUPAC Name2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
SMILESC=CCCCC1CCC(C2CCC(c3ccc(CC/C=C/C4CCC(CCC)CC4)c(F)c3F)CC2)CC1
InChIInChI=1S/C36H54F2/c1-3-5-6-10-29-17-19-30(20-18-29)31-21-23-32(24-22-31)34-26-25-33(35(37)36(34)38)12-8-7-11-28-15-13-27(9-4-2)14-16-28/h3,7,11,25-32H,1,4-6,8-10,12-24H2,2H3/b11-7+
InChIKeyYEXWQUQBHWNTFU-YRNVUSSQSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.82
LogP ≤ 511.50
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-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869023
2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene
CID 77417232
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-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene (CID 118886222) is 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene is C=CCCCC1CCC(C2CCC(c3ccc(CC/C=C/C4CCC(CCC)CC4)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene?
The InChIKey is YEXWQUQBHWNTFU-YRNVUSSQSA-N. The full InChI is InChI=1S/C36H54F2/c1-3-5-6-10-29-17-19-30(20-18-29)31-21-23-32(24-22-31)34-26-25-33(35(37)36(34)38)12-8-7-11-28-15-13-27(9-4-2)14-16-28/h3,7,11,25-32H,1,4-6,8-10,12-24H2,2H3/b11-7+.
What are the key properties of 2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene?
2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene has a molecular weight of 524.82 g/mol, XLogP of 11.50, 12 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-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 118886222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).