6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene

C32H29F — CID 139876405

IUPAC6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(CCCC)cc4)ccc3c2)cc1
InChIInChI=1S/C32H29F/c1-3-5-7-24-9-11-26(12-10-24)15-18-28-19-20-30-23-29(21-22-31(30)32(28)33)27-16-13-25(14-17-27)8-6-4-2/h4,9-14,16-17,19-23H,2-3,5-8H2,1H3
InChIKeyBJXNBSZBORUKPO-UHFFFAOYSA-N
MW432.58 g/mol
LogP8.51
Rot. Bonds7

About 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene

6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene (PubChem CID 139876405) has the molecular formula C32H29F and a molecular weight of 432.58 g/mol. Its IUPAC name is 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
PubChem CID139876405
Molecular FormulaC32H29F
Molecular Weight432.58 g/mol
Exact Mass432.23
IUPAC Name6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(CCCC)cc4)ccc3c2)cc1
InChIInChI=1S/C32H29F/c1-3-5-7-24-9-11-26(12-10-24)15-18-28-19-20-30-23-29(21-22-31(30)32(28)33)27-16-13-25(14-17-27)8-6-4-2/h4,9-14,16-17,19-23H,2-3,5-8H2,1H3
InChIKeyBJXNBSZBORUKPO-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 58.51
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-(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
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139850829
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-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene?
The IUPAC name of 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene (CID 139876405) is 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene?
The canonical SMILES for 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene is C=CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(CCCC)cc4)ccc3c2)cc1.
What is the InChIKey of 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene?
The InChIKey is BJXNBSZBORUKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F/c1-3-5-7-24-9-11-26(12-10-24)15-18-28-19-20-30-23-29(21-22-31(30)32(28)33)27-16-13-25(14-17-27)8-6-4-2/h4,9-14,16-17,19-23H,2-3,5-8H2,1H3.
What are the key properties of 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene?
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene has a molecular weight of 432.58 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).