2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene

C30H25F — CID 139875904

IUPAC2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc2cc(C#Cc3ccc(-c4ccc(CC)cc4)cc3)ccc2c1F
InChIInChI=1S/C30H25F/c1-3-5-6-27-18-19-28-21-24(13-20-29(28)30(27)31)8-7-23-11-16-26(17-12-23)25-14-9-22(4-2)10-15-25/h3,9-21H,1,4-6H2,2H3
InChIKeyYXWAZGVJESTESD-UHFFFAOYSA-N
MW404.53 g/mol
LogP7.73
Rot. Bonds5

About 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene

2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene (PubChem CID 139875904) has the molecular formula C30H25F and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
PubChem CID139875904
Molecular FormulaC30H25F
Molecular Weight404.53 g/mol
Exact Mass404.19
IUPAC Name2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc2cc(C#Cc3ccc(-c4ccc(CC)cc4)cc3)ccc2c1F
InChIInChI=1S/C30H25F/c1-3-5-6-27-18-19-28-21-24(13-20-29(28)30(27)31)8-7-23-11-16-26(17-12-23)25-14-9-22(4-2)10-15-25/h3,9-21H,1,4-6H2,2H3
InChIKeyYXWAZGVJESTESD-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 57.73
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-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
CID 139876225
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876364
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139876924
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene?
The IUPAC name of 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene (CID 139875904) is 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene is C=CCCc1ccc2cc(C#Cc3ccc(-c4ccc(CC)cc4)cc3)ccc2c1F.
What is the InChIKey of 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene?
The InChIKey is YXWAZGVJESTESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F/c1-3-5-6-27-18-19-28-21-24(13-20-29(28)30(27)31)8-7-23-11-16-26(17-12-23)25-14-9-22(4-2)10-15-25/h3,9-21H,1,4-6H2,2H3.
What are the key properties of 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene?
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene has a molecular weight of 404.53 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139875904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).