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

C35H35F — CID 139876511

IUPAC2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(-c4ccc(CCCCCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C35H35F/c1-3-5-7-8-9-11-28-16-19-30(20-17-28)32-24-25-34-33(26-32)23-22-31(35(34)36)21-18-29-14-12-27(13-15-29)10-6-4-2/h4,12-17,19-20,22-26H,2-3,5-11H2,1H3
InChIKeyFVZWCPQODWOCAA-UHFFFAOYSA-N
MW474.66 g/mol
LogP9.68
Rot. Bonds10

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

2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene (PubChem CID 139876511) has the molecular formula C35H35F and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
PubChem CID139876511
Molecular FormulaC35H35F
Molecular Weight474.66 g/mol
Exact Mass474.27
IUPAC Name2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(-c4ccc(CCCCCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C35H35F/c1-3-5-7-8-9-11-28-16-19-30(20-17-28)32-24-25-34-33(26-32)23-22-31(35(34)36)21-18-29-14-12-27(13-15-29)10-6-4-2/h4,12-17,19-20,22-26H,2-3,5-11H2,1H3
InChIKeyFVZWCPQODWOCAA-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

6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
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
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
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
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-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene?
The IUPAC name of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene (CID 139876511) is 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene.
What is the SMILES notation for 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene?
The canonical SMILES for 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene is C=CCCc1ccc(C#Cc2ccc3cc(-c4ccc(CCCCCCC)cc4)ccc3c2F)cc1.
What is the InChIKey of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene?
The InChIKey is FVZWCPQODWOCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F/c1-3-5-7-8-9-11-28-16-19-30(20-17-28)32-24-25-34-33(26-32)23-22-31(35(34)36)21-18-29-14-12-27(13-15-29)10-6-4-2/h4,12-17,19-20,22-26H,2-3,5-11H2,1H3.
What are the key properties of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene?
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)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-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene is sourced from PubChem (CID 139876511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).