6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene

C22H14F4 — CID 139854280

IUPAC6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C22H14F4/c1-2-3-4-15-9-10-16(22(26)21(15)25)7-5-14-6-8-17-12-19(23)20(24)13-18(17)11-14/h2,6,8-13H,1,3-4H2
InChIKeySBCIVCRLBGSKKL-UHFFFAOYSA-N
MW354.35 g/mol
LogP5.91
Rot. Bonds3

About 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene

6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene (PubChem CID 139854280) has the molecular formula C22H14F4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene
PubChem CID139854280
Molecular FormulaC22H14F4
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C22H14F4/c1-2-3-4-15-9-10-16(22(26)21(15)25)7-5-14-6-8-17-12-19(23)20(24)13-18(17)11-14/h2,6,8-13H,1,3-4H2
InChIKeySBCIVCRLBGSKKL-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.35
LogP ≤ 55.91
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-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
CID 139854018
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139854188
6-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2,3-difluoronaphthalene
CID 139854060
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene (CID 139854280) is 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene is C=CCCc1ccc(C#Cc2ccc3cc(F)c(F)cc3c2)c(F)c1F.
What is the InChIKey of 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene?
The InChIKey is SBCIVCRLBGSKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4/c1-2-3-4-15-9-10-16(22(26)21(15)25)7-5-14-6-8-17-12-19(23)20(24)13-18(17)11-14/h2,6,8-13H,1,3-4H2.
What are the key properties of 6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene?
6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene has a molecular weight of 354.35 g/mol, XLogP of 5.91, 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-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139854280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).