6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene

C31H18F6 — CID 139850659

IUPAC6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H18F6/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-12-16-26-25(17-22)15-14-24(30(26)34)13-11-23-18-27(32)29(28(33)19-23)31(35,36)37/h2,5-8,12,14-19H,1,3-4H2
InChIKeyVWHTYAOSVYTNEG-UHFFFAOYSA-N
MW504.47 g/mol
LogP8.19
Rot. Bonds3

About 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene

6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene (PubChem CID 139850659) has the molecular formula C31H18F6 and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
PubChem CID139850659
Molecular FormulaC31H18F6
Molecular Weight504.47 g/mol
Exact Mass504.13
IUPAC Name6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H18F6/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-12-16-26-25(17-22)15-14-24(30(26)34)13-11-23-18-27(32)29(28(33)19-23)31(35,36)37/h2,5-8,12,14-19H,1,3-4H2
InChIKeyVWHTYAOSVYTNEG-UHFFFAOYSA-N
XLogP8.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 58.19
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-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139850829
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139850611
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene (CID 139850659) is 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene is C=CCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene?
The InChIKey is VWHTYAOSVYTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-12-16-26-25(17-22)15-14-24(30(26)34)13-11-23-18-27(32)29(28(33)19-23)31(35,36)37/h2,5-8,12,14-19H,1,3-4H2.
What are the key properties of 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene?
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene has a molecular weight of 504.47 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139850659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).