2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene

C29H23F3 — CID 139859423

IUPAC2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C29H23F3/c1-2-3-4-5-21-11-15-26(27(30)17-21)23-12-8-20(9-13-23)6-7-22-10-14-24-18-28(31)29(32)19-25(24)16-22/h8-19H,2-5H2,1H3
InChIKeyNWJYGJLPMYIFGA-UHFFFAOYSA-N
MW428.50 g/mol
LogP8.06
Rot. Bonds5

About 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene

2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139859423) has the molecular formula C29H23F3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139859423
Molecular FormulaC29H23F3
Molecular Weight428.50 g/mol
Exact Mass428.18
IUPAC Name2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C29H23F3/c1-2-3-4-5-21-11-15-26(27(30)17-21)23-12-8-20(9-13-23)6-7-22-10-14-24-18-28(31)29(32)19-25(24)16-22/h8-19H,2-5H2,1H3
InChIKeyNWJYGJLPMYIFGA-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene (CID 139859423) is 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene is CCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is NWJYGJLPMYIFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3/c1-2-3-4-5-21-11-15-26(27(30)17-21)23-12-8-20(9-13-23)6-7-22-10-14-24-18-28(31)29(32)19-25(24)16-22/h8-19H,2-5H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 428.50 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139859423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).