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

C32H34F4 — CID 139868016

IUPAC2-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
SMILESC=CCCc1ccc(C#Cc2ccc(C3CCC4CC(CCC=C)CCC4C3)c(F)c2F)c(F)c1F
InChIInChI=1S/C32H34F4/c1-3-5-7-21-9-10-26-20-27(16-15-25(26)19-21)28-18-17-24(31(35)32(28)36)14-13-23-12-11-22(8-6-4-2)29(33)30(23)34/h3-4,11-12,17-18,21,25-27H,1-2,5-10,15-16,19-20H2
InChIKeyOCGSKMUNQPSRTK-UHFFFAOYSA-N
MW494.62 g/mol
LogP9.03
Rot. Bonds7

About 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

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 (PubChem CID 139868016) has the molecular formula C32H34F4 and a molecular weight of 494.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139868016
Molecular FormulaC32H34F4
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name2-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
SMILESC=CCCc1ccc(C#Cc2ccc(C3CCC4CC(CCC=C)CCC4C3)c(F)c2F)c(F)c1F
InChIInChI=1S/C32H34F4/c1-3-5-7-21-9-10-26-20-27(16-15-25(26)19-21)28-18-17-24(31(35)32(28)36)14-13-23-12-11-22(8-6-4-2)29(33)30(23)34/h3-4,11-12,17-18,21,25-27H,1-2,5-10,15-16,19-20H2
InChIKeyOCGSKMUNQPSRTK-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 59.03
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'}

Analyze 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 with MolForge

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Related Compounds

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-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869023
2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866748
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782
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
3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene
CID 20807500
2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870278
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-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-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-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383010
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCc1ccc(C#Cc2ccc(C3CCC4CC(CCC=C)CCC4C3)c(F)c2F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is OCGSKMUNQPSRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4/c1-3-5-7-21-9-10-26-20-27(16-15-25(26)19-21)28-18-17-24(31(35)32(28)36)14-13-23-12-11-22(8-6-4-2)29(33)30(23)34/h3-4,11-12,17-18,21,25-27H,1-2,5-10,15-16,19-20H2.
What are the key properties of 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?
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 has a molecular weight of 494.62 g/mol, XLogP of 9.03, 7 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-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).