2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene

C30H44F2 — CID 77417232

IUPAC2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCC1=CCC(C=CCCc2ccc(C3CCC(CCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H44F2/c1-3-5-6-10-24-13-15-25(16-14-24)11-7-8-12-27-21-22-28(30(32)29(27)31)26-19-17-23(9-4-2)18-20-26/h7,11,13,21-23,25-26H,3-6,8-10,12,14-20H2,1-2H3
InChIKeyMDFISRIHLVDKEY-UHFFFAOYSA-N
MW442.68 g/mol
LogP9.83
Rot. Bonds11

About 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene

2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene (PubChem CID 77417232) has the molecular formula C30H44F2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene
PubChem CID77417232
Molecular FormulaC30H44F2
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCC1=CCC(C=CCCc2ccc(C3CCC(CCC)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H44F2/c1-3-5-6-10-24-13-15-25(16-14-24)11-7-8-12-27-21-22-28(30(32)29(27)31)26-19-17-23(9-4-2)18-20-26/h7,11,13,21-23,25-26H,3-6,8-10,12,14-20H2,1-2H3
InChIKeyMDFISRIHLVDKEY-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 59.83
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-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
CID 118886222
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468
1-[4-(4-butylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 77417237
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001257
1-butoxy-2,3-difluoro-4-[4-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]benzene
CID 77417175
2-[2,3-difluoro-4-[(E)-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]but-3-enyl]phenyl]oxirane
CID 88861107
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-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene (CID 77417232) is 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene is CCCCCC1=CCC(C=CCCc2ccc(C3CCC(CCC)CC3)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene?
The InChIKey is MDFISRIHLVDKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2/c1-3-5-6-10-24-13-15-25(16-14-24)11-7-8-12-27-21-22-28(30(32)29(27)31)26-19-17-23(9-4-2)18-20-26/h7,11,13,21-23,25-26H,3-6,8-10,12,14-20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene?
2,3-difluoro-1-[4-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene has a molecular weight of 442.68 g/mol, XLogP of 9.83, 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-(4-pentylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 77417232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).