2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H31F3 — CID 139869651

IUPAC2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C29H31F3/c1-3-4-5-20-6-9-24-17-25(13-12-23(24)14-20)26-11-10-22(29(32)18-26)8-7-21-15-27(30)19(2)28(31)16-21/h3,10-11,15-16,18,20,23-25H,1,4-6,9,12-14,17H2,2H3
InChIKeySDGRHAFMKDWMCY-UHFFFAOYSA-N
MW436.56 g/mol
LogP8.08
Rot. Bonds4

About 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869651) has the molecular formula C29H31F3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139869651
Molecular FormulaC29H31F3
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C29H31F3/c1-3-4-5-20-6-9-24-17-25(13-12-23(24)14-20)26-11-10-22(29(32)18-26)8-7-21-15-27(30)19(2)28(31)16-21/h3,10-11,15-16,18,20,23-25H,1,4-6,9,12-14,17H2,2H3
InChIKeySDGRHAFMKDWMCY-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 58.08
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-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
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-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868741
2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870181
2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867275
2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868887
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-[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-but-3-enyl-6-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867423
2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867265
2-[4-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870045
2-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867685

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869651) is 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(C)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is SDGRHAFMKDWMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3/c1-3-4-5-20-6-9-24-17-25(13-12-23(24)14-20)26-11-10-22(29(32)18-26)8-7-21-15-27(30)19(2)28(31)16-21/h3,10-11,15-16,18,20,23-25H,1,4-6,9,12-14,17H2,2H3.
What are the key properties of 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 436.56 g/mol, XLogP of 8.08, 4 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-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).