2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene

C35H35F — CID 139877448

IUPAC2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc2cc(C#Cc3ccc(-c4ccc(CCCCCCC)cc4)cc3)ccc2c1F
InChIInChI=1S/C35H35F/c1-3-5-7-8-9-10-27-14-19-30(20-15-27)31-21-16-28(17-22-31)12-13-29-18-25-34-33(26-29)24-23-32(35(34)36)11-6-4-2/h4,14-26H,2-3,5-11H2,1H3
InChIKeyFXPNLESTTUKUDW-UHFFFAOYSA-N
MW474.66 g/mol
LogP9.68
Rot. Bonds10

About 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene

2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139877448) has the molecular formula C35H35F and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139877448
Molecular FormulaC35H35F
Molecular Weight474.66 g/mol
Exact Mass474.27
IUPAC Name2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc2cc(C#Cc3ccc(-c4ccc(CCCCCCC)cc4)cc3)ccc2c1F
InChIInChI=1S/C35H35F/c1-3-5-7-8-9-10-27-14-19-30(20-15-27)31-21-16-28(17-22-31)12-13-29-18-25-34-33(26-29)24-23-32(35(34)36)11-6-4-2/h4,14-26H,2-3,5-11H2,1H3
InChIKeyFXPNLESTTUKUDW-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene (CID 139877448) is 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene is C=CCCc1ccc2cc(C#Cc3ccc(-c4ccc(CCCCCCC)cc4)cc3)ccc2c1F.
What is the InChIKey of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is FXPNLESTTUKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F/c1-3-5-7-8-9-10-27-14-19-30(20-15-27)31-21-16-28(17-22-31)12-13-29-18-25-34-33(26-29)24-23-32(35(34)36)11-6-4-2/h4,14-26H,2-3,5-11H2,1H3.
What are the key properties of 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 474.66 g/mol, XLogP of 9.68, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139877448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).