2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

C30H20F2 — CID 139859511

IUPAC2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C30H20F2/c1-2-3-4-24-12-15-26(30(32)20-24)14-11-23-7-5-22(6-8-23)9-10-25-13-16-28-21-29(31)18-17-27(28)19-25/h2,5-8,12-13,15-21H,1,3-4H2
InChIKeyPJTMCKYZTYSVPT-UHFFFAOYSA-N
MW418.49 g/mol
LogP7.04
Rot. Bonds3

About 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139859511) has the molecular formula C30H20F2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139859511
Molecular FormulaC30H20F2
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C30H20F2/c1-2-3-4-24-12-15-26(30(32)20-24)14-11-23-7-5-22(6-8-23)9-10-25-13-16-28-21-29(31)18-17-27(28)19-25/h2,5-8,12-13,15-21H,1,3-4H2
InChIKeyPJTMCKYZTYSVPT-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 57.04
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-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene (CID 139859511) is 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is C=CCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is PJTMCKYZTYSVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2/c1-2-3-4-24-12-15-26(30(32)20-24)14-11-23-7-5-22(6-8-23)9-10-25-13-16-28-21-29(31)18-17-27(28)19-25/h2,5-8,12-13,15-21H,1,3-4H2.
What are the key properties of 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 418.49 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139859511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).