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

C30H32F2 — CID 139869029

IUPAC2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2)c(F)c1
InChIInChI=1S/C30H32F2/c1-3-5-6-22-8-11-24(29(31)18-22)12-9-23-10-16-28(30(32)19-23)27-15-14-25-17-21(4-2)7-13-26(25)20-27/h3-4,8,10-11,16,18-19,21,25-27H,1-2,5-7,13-15,17,20H2
InChIKeyJUDDEMRONJQVSH-UHFFFAOYSA-N
MW430.58 g/mol
LogP7.97
Rot. Bonds5

About 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

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 (PubChem CID 139869029) has the molecular formula C30H32F2 and a molecular weight of 430.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139869029
Molecular FormulaC30H32F2
Molecular Weight430.58 g/mol
Exact Mass430.25
IUPAC Name2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2)c(F)c1
InChIInChI=1S/C30H32F2/c1-3-5-6-22-8-11-24(29(31)18-22)12-9-23-10-16-28(30(32)19-23)27-15-14-25-17-21(4-2)7-13-26(25)20-27/h3-4,8,10-11,16,18-19,21,25-27H,1-2,5-7,13-15,17,20H2
InChIKeyJUDDEMRONJQVSH-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870286
2-[2,3-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868679
2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866766
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867894
2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868644
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
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867247
4-[2-(4-ethenylcyclohexyl)ethyl]-2-fluoro-1-(2-phenylethynyl)benzene
CID 89022904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is JUDDEMRONJQVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2/c1-3-5-6-22-8-11-24(29(31)18-22)12-9-23-10-16-28(30(32)19-23)27-15-14-25-17-21(4-2)7-13-26(25)20-27/h3-4,8,10-11,16,18-19,21,25-27H,1-2,5-7,13-15,17,20H2.
What are the key properties of 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?
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 has a molecular weight of 430.58 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139869029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).