2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene

C33H27F — CID 139876095

IUPAC2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(C#Cc4ccc(CCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C33H27F/c1-3-5-7-26-10-14-28(15-11-26)18-20-30-21-22-31-24-29(19-23-32(31)33(30)34)17-16-27-12-8-25(6-4-2)9-13-27/h3,8-15,19,21-24H,1,4-7H2,2H3
InChIKeyWZQFMMYAWYFVLT-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.85
Rot. Bonds5

About 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene

2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene (PubChem CID 139876095) has the molecular formula C33H27F and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
PubChem CID139876095
Molecular FormulaC33H27F
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Name2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(C#Cc4ccc(CCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C33H27F/c1-3-5-7-26-10-14-28(15-11-26)18-20-30-21-22-31-24-29(19-23-32(31)33(30)34)17-16-27-12-8-25(6-4-2)9-13-27/h3,8-15,19,21-24H,1,4-7H2,2H3
InChIKeyWZQFMMYAWYFVLT-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-[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-heptylphenyl)ethynyl]naphthalene
CID 139877363
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
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)-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
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene (CID 139876095) is 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene is C=CCCc1ccc(C#Cc2ccc3cc(C#Cc4ccc(CCC)cc4)ccc3c2F)cc1.
What is the InChIKey of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The InChIKey is WZQFMMYAWYFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F/c1-3-5-7-26-10-14-28(15-11-26)18-20-30-21-22-31-24-29(19-23-32(31)33(30)34)17-16-27-12-8-25(6-4-2)9-13-27/h3,8-15,19,21-24H,1,4-7H2,2H3.
What are the key properties of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene 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-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).