2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene

C33H27F — CID 139876195

IUPAC2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)cc1
InChIInChI=1S/C33H27F/c1-3-5-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-20-30-21-22-31-24-29(6-4-2)19-23-32(31)33(30)34/h3,8-11,14-17,19,21-24H,1,4-7H2,2H3
InChIKeyODQLMCALLPUHEN-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.85
Rot. Bonds5

About 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene

2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene (PubChem CID 139876195) has the molecular formula C33H27F and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
PubChem CID139876195
Molecular FormulaC33H27F
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Name2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)cc1
InChIInChI=1S/C33H27F/c1-3-5-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-20-30-21-22-31-24-29(6-4-2)19-23-32(31)33(30)34/h3,8-11,14-17,19,21-24H,1,4-7H2,2H3
InChIKeyODQLMCALLPUHEN-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.85
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-[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
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
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
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-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene (CID 139876195) is 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene is C=CCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The InChIKey is ODQLMCALLPUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F/c1-3-5-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-20-30-21-22-31-24-29(6-4-2)19-23-32(31)33(30)34/h3,8-11,14-17,19,21-24H,1,4-7H2,2H3.
What are the key properties of 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene has a molecular weight of 442.58 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene is sourced from PubChem (CID 139876195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).