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

C27H31F3 — CID 139866673

IUPAC2-but-3-enyl-6-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3ccc(-c4ccc(C)c(F)c4)c(F)c3F)CCC2C1
InChIInChI=1S/C27H31F3/c1-3-4-5-18-7-9-20-15-21(11-10-19(20)14-18)23-12-13-24(27(30)26(23)29)22-8-6-17(2)25(28)16-22/h3,6,8,12-13,16,18-21H,1,4-5,7,9-11,14-15H2,2H3
InChIKeyLOCWEAWENSYXOJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP8.35
Rot. Bonds5

About 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

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 (PubChem CID 139866673) has the molecular formula C27H31F3 and a molecular weight of 412.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-but-3-enyl-6-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139866673
Molecular FormulaC27H31F3
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name2-but-3-enyl-6-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3ccc(-c4ccc(C)c(F)c4)c(F)c3F)CCC2C1
InChIInChI=1S/C27H31F3/c1-3-4-5-18-7-9-20-15-21(11-10-19(20)14-18)23-12-13-24(27(30)26(23)29)22-8-6-17(2)25(28)16-22/h3,6,8,12-13,16,18-21H,1,4-5,7,9-11,14-15H2,2H3
InChIKeyLOCWEAWENSYXOJ-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 58.35
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-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-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868531
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
2-[4-(3-fluoro-4-methylphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868155
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
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
2-ethenyl-6-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870002
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
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-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867874
6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 139865958
2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC1CCC2CC(c3ccc(-c4ccc(C)c(F)c4)c(F)c3F)CCC2C1.
What is the InChIKey of 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?
The InChIKey is LOCWEAWENSYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3/c1-3-4-5-18-7-9-20-15-21(11-10-19(20)14-18)23-12-13-24(27(30)26(23)29)22-8-6-17(2)25(28)16-22/h3,6,8,12-13,16,18-21H,1,4-5,7,9-11,14-15H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 412.54 g/mol, XLogP of 8.35, 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-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).