2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene

C30H23F3 — CID 139857027

IUPAC2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESC=CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C30H23F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-24-18-29(32)28(30(33)19-24)16-12-23-11-13-26-20-27(31)15-14-25(26)17-23/h2,5-8,11,13-15,17-20H,1,3-4,9-10H2
InChIKeySOFRIWIRHOOSQT-UHFFFAOYSA-N
MW440.51 g/mol
LogP7.56
Rot. Bonds6

About 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139857027) has the molecular formula C30H23F3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139857027
Molecular FormulaC30H23F3
Molecular Weight440.51 g/mol
Exact Mass440.18
IUPAC Name2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESC=CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C30H23F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-24-18-29(32)28(30(33)19-24)16-12-23-11-13-26-20-27(31)15-14-25(26)17-23/h2,5-8,11,13-15,17-20H,1,3-4,9-10H2
InChIKeySOFRIWIRHOOSQT-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 57.56
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)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857543
5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 71402750
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857816
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
CID 58931960
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459100

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139857027) is 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene is C=CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is SOFRIWIRHOOSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-24-18-29(32)28(30(33)19-24)16-12-23-11-13-26-20-27(31)15-14-25(26)17-23/h2,5-8,11,13-15,17-20H,1,3-4,9-10H2.
What are the key properties of 2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 440.51 g/mol, XLogP of 7.56, 6 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-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139857027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).