2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H38F2 — CID 139869711

IUPAC2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1c(F)cc(C2CCC3CC(C4CCC(C=C)CC4)CCC3C2)cc1F
InChIInChI=1S/C28H38F2/c1-3-5-6-26-27(29)17-25(18-28(26)30)24-14-13-22-15-21(11-12-23(22)16-24)20-9-7-19(4-2)8-10-20/h3-4,17-24H,1-2,5-16H2
InChIKeyFTPRQNDLSVSOKE-UHFFFAOYSA-N
MW412.61 g/mol
LogP8.38
Rot. Bonds6

About 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869711) has the molecular formula C28H38F2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139869711
Molecular FormulaC28H38F2
Molecular Weight412.61 g/mol
Exact Mass412.29
IUPAC Name2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1c(F)cc(C2CCC3CC(C4CCC(C=C)CC4)CCC3C2)cc1F
InChIInChI=1S/C28H38F2/c1-3-5-6-26-27(29)17-25(18-28(26)30)24-14-13-22-15-21(11-12-23(22)16-24)20-9-7-19(4-2)8-10-20/h3-4,17-24H,1-2,5-16H2
InChIKeyFTPRQNDLSVSOKE-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 58.38
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-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837291
(4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139869988
2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383347
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867505
(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809609
2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868293
2-[4-(difluoromethoxy)phenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868354
2-[4-[2-(4-but-3-enyl-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868552
2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870133
2-[4-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867301
2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868610

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869711) is 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1c(F)cc(C2CCC3CC(C4CCC(C=C)CC4)CCC3C2)cc1F.
What is the InChIKey of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is FTPRQNDLSVSOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2/c1-3-5-6-26-27(29)17-25(18-28(26)30)24-14-13-22-15-21(11-12-23(22)16-24)20-9-7-19(4-2)8-10-20/h3-4,17-24H,1-2,5-16H2.
What are the key properties of 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 412.61 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).