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

C22H30F2 — CID 22383347

IUPAC2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3cc(F)c(CC)c(F)c3)CCC2C1
InChIInChI=1S/C22H30F2/c1-3-5-6-15-7-8-17-12-18(10-9-16(17)11-15)19-13-21(23)20(4-2)22(24)14-19/h3,13-18H,1,4-12H2,2H3
InChIKeyQUAAGKPKZMEFKY-UHFFFAOYSA-N
MW332.48 g/mol
LogP6.79
Rot. Bonds5

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

2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383347) has the molecular formula C22H30F2 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22383347
Molecular FormulaC22H30F2
Molecular Weight332.48 g/mol
Exact Mass332.23
IUPAC Name2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3cc(F)c(CC)c(F)c3)CCC2C1
InChIInChI=1S/C22H30F2/c1-3-5-6-15-7-8-17-12-18(10-9-16(17)11-15)19-13-21(23)20(4-2)22(24)14-19/h3,13-18H,1,4-12H2,2H3
InChIKeyQUAAGKPKZMEFKY-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 56.79
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

(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809660
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
2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867900
(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032732
2-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869244
2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869738
2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869371
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-but-3-enyl-6-[4-[2-(2,3-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868706
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809752
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870390

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383347) is 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3cc(F)c(CC)c(F)c3)CCC2C1.
What is the InChIKey of 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is QUAAGKPKZMEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2/c1-3-5-6-15-7-8-17-12-18(10-9-16(17)11-15)19-13-21(23)20(4-2)22(24)14-19/h3,13-18H,1,4-12H2,2H3.
What are the key properties of 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 332.48 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).