2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H44F2 — CID 139869023

IUPAC2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)c(F)c1F
InChIInChI=1S/C30H44F2/c1-3-5-7-21-9-10-27-20-26(16-15-25(27)19-21)22-11-13-23(14-12-22)28-18-17-24(8-6-4-2)29(31)30(28)32/h4,17-18,21-23,25-27H,2-3,5-16,19-20H2,1H3
InChIKeyQVNAZISZZQXLBE-UHFFFAOYSA-N
MW442.68 g/mol
LogP9.38
Rot. Bonds8

About 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869023) has the molecular formula C30H44F2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139869023
Molecular FormulaC30H44F2
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)c(F)c1F
InChIInChI=1S/C30H44F2/c1-3-5-7-21-9-10-27-20-26(16-15-25(27)19-21)22-11-13-23(14-12-22)28-18-17-24(8-6-4-2)29(31)30(28)32/h4,17-18,21-23,25-27H,2-3,5-16,19-20H2,1H3
InChIKeyQVNAZISZZQXLBE-UHFFFAOYSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 59.38
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

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
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
CID 118886222
2-but-3-enyl-6-[4-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868016
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene
CID 20807500
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837474
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868521
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888
2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383010
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 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) is 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)c(F)c1F.
What is the InChIKey of 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is QVNAZISZZQXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2/c1-3-5-7-21-9-10-27-20-26(16-15-25(27)19-21)22-11-13-23(14-12-22)28-18-17-24(8-6-4-2)29(31)30(28)32/h4,17-18,21-23,25-27H,2-3,5-16,19-20H2,1H3.
What are the key properties of 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.68 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).