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

C32H29F — CID 139876866

IUPAC6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc2c(F)c(C#Cc3ccc(CCc4ccc(CC)cc4)cc3)ccc2c1
InChIInChI=1S/C32H29F/c1-3-5-6-28-18-22-31-30(23-28)21-20-29(32(31)33)19-17-27-15-13-26(14-16-27)12-11-25-9-7-24(4-2)8-10-25/h3,7-10,13-16,18,20-23H,1,4-6,11-12H2,2H3
InChIKeyLNHVSLKJVUCDGQ-UHFFFAOYSA-N
MW432.58 g/mol
LogP7.84
Rot. Bonds7

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

6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene (PubChem CID 139876866) has the molecular formula C32H29F and a molecular weight of 432.58 g/mol. Its IUPAC name is 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
PubChem CID139876866
Molecular FormulaC32H29F
Molecular Weight432.58 g/mol
Exact Mass432.23
IUPAC Name6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc2c(F)c(C#Cc3ccc(CCc4ccc(CC)cc4)cc3)ccc2c1
InChIInChI=1S/C32H29F/c1-3-5-6-28-18-22-31-30(23-28)21-20-29(32(31)33)19-17-27-15-13-26(14-16-27)12-11-25-9-7-24(4-2)8-10-25/h3,7-10,13-16,18,20-23H,1,4-6,11-12H2,2H3
InChIKeyLNHVSLKJVUCDGQ-UHFFFAOYSA-N
XLogP7.84
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 ≤ 57.84
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-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
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
4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
CID 139851337
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
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

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene?
The IUPAC name of 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene (CID 139876866) is 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene?
The canonical SMILES for 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene is C=CCCc1ccc2c(F)c(C#Cc3ccc(CCc4ccc(CC)cc4)cc3)ccc2c1.
What is the InChIKey of 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene?
The InChIKey is LNHVSLKJVUCDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F/c1-3-5-6-28-18-22-31-30(23-28)21-20-29(32(31)33)19-17-27-15-13-26(14-16-27)12-11-25-9-7-24(4-2)8-10-25/h3,7-10,13-16,18,20-23H,1,4-6,11-12H2,2H3.
What are the key properties of 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene?
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene has a molecular weight of 432.58 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139876866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).