2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H32F2 — CID 139868644

IUPAC2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(-c2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2F)cc1
InChIInChI=1S/C28H32F2/c1-3-5-6-20-8-10-21(11-9-20)25-15-16-26(28(30)27(25)29)24-14-13-22-17-19(4-2)7-12-23(22)18-24/h3-4,8-11,15-16,19,22-24H,1-2,5-7,12-14,17-18H2
InChIKeyTVKDNHHPUAWVBR-UHFFFAOYSA-N
MW406.56 g/mol
LogP8.24
Rot. Bonds6

About 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868644) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868644
Molecular FormulaC28H32F2
Molecular Weight406.56 g/mol
Exact Mass406.25
IUPAC Name2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(-c2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2F)cc1
InChIInChI=1S/C28H32F2/c1-3-5-6-20-8-10-21(11-9-20)25-15-16-26(28(30)27(25)29)24-14-13-22-17-19(4-2)7-12-23(22)18-24/h3-4,8-11,15-16,19,22-24H,1-2,5-7,12-14,17-18H2
InChIKeyTVKDNHHPUAWVBR-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 58.24
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

1-(4-but-3-enylphenyl)-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 139749327
2-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867990
2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868531
2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868955
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869029
2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867083
2-but-3-enyl-6-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866673
2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868125
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
2-[2,3-difluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869461
(4-but-3-enylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3,5-difluorobenzoate
CID 139869147
2-ethenyl-6-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868644) is 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(-c2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is TVKDNHHPUAWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2/c1-3-5-6-20-8-10-21(11-9-20)25-15-16-26(28(30)27(25)29)24-14-13-22-17-19(4-2)7-12-23(22)18-24/h3-4,8-11,15-16,19,22-24H,1-2,5-7,12-14,17-18H2.
What are the key properties of 2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 406.56 g/mol, XLogP of 8.24, 6 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-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).