6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene

C30H22F4 — CID 139858190

IUPAC6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESC=CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C30H22F4/c1-2-3-4-20-5-7-21(8-6-20)9-10-23-18-28(32)26(29(33)19-23)15-12-22-11-14-25-24(17-22)13-16-27(31)30(25)34/h2,5-8,11,13-14,16-19H,1,3-4,9-10H2
InChIKeyZQPTWEDHEHKRKX-UHFFFAOYSA-N
MW458.50 g/mol
LogP7.70
Rot. Bonds6

About 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139858190) has the molecular formula C30H22F4 and a molecular weight of 458.50 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139858190
Molecular FormulaC30H22F4
Molecular Weight458.50 g/mol
Exact Mass458.17
IUPAC Name6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESC=CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C30H22F4/c1-2-3-4-20-5-7-21(8-6-20)9-10-23-18-28(32)26(29(33)19-23)15-12-22-11-14-25-24(17-22)13-16-27(31)30(25)34/h2,5-8,11,13-14,16-19H,1,3-4,9-10H2
InChIKeyZQPTWEDHEHKRKX-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 57.70
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

6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine
CID 139857993
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859598
6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139856788
6-[2-(4-ethenyl-2,6-difluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139846771
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858547
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
5-but-3-enyl-2-[2-[4-(difluoromethyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 71402750

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene (CID 139858190) is 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene is C=CCCc1ccc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is ZQPTWEDHEHKRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4/c1-2-3-4-20-5-7-21(8-6-20)9-10-23-18-28(32)26(29(33)19-23)15-12-22-11-14-25-24(17-22)13-16-27(31)30(25)34/h2,5-8,11,13-14,16-19H,1,3-4,9-10H2.
What are the key properties of 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 458.50 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139858190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).