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

C37H35F — CID 139877363

IUPAC2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(C#Cc4ccc(CCCCCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C37H35F/c1-3-5-7-8-9-11-30-14-16-31(17-15-30)20-21-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-18-12-29(13-19-32)10-6-4-2/h4,12-19,23,25-28H,2-3,5-11H2,1H3
InChIKeyYULOIVBTFZITDU-UHFFFAOYSA-N
MW498.69 g/mol
LogP9.41
Rot. Bonds9

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

2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139877363) has the molecular formula C37H35F and a molecular weight of 498.69 g/mol. Its IUPAC name is 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
PubChem CID139877363
Molecular FormulaC37H35F
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3cc(C#Cc4ccc(CCCCCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C37H35F/c1-3-5-7-8-9-11-30-14-16-31(17-15-30)20-21-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-18-12-29(13-19-32)10-6-4-2/h4,12-19,23,25-28H,2-3,5-11H2,1H3
InChIKeyYULOIVBTFZITDU-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 59.41
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
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-propylphenyl)ethynyl]naphthalene
CID 139876095
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876397
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-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139877363) is 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is C=CCCc1ccc(C#Cc2ccc3cc(C#Cc4ccc(CCCCCCC)cc4)ccc3c2F)cc1.
What is the InChIKey of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The InChIKey is YULOIVBTFZITDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F/c1-3-5-7-8-9-11-30-14-16-31(17-15-30)20-21-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-18-12-29(13-19-32)10-6-4-2/h4,12-19,23,25-28H,2-3,5-11H2,1H3.
What are the key properties of 2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 498.69 g/mol, XLogP of 9.41, 9 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-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139877363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).