6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene

C29H21F5 — CID 139846574

IUPAC6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H21F5/c1-2-3-4-5-19-13-26(31)24(27(32)14-19)11-7-18-6-10-23(25(30)12-18)21-9-8-20-16-28(33)29(34)17-22(20)15-21/h6,8-10,12-17H,2-5H2,1H3
InChIKeyYUQKVPCSMSXUID-UHFFFAOYSA-N
MW464.48 g/mol
LogP8.33
Rot. Bonds5

About 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene

6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene (PubChem CID 139846574) has the molecular formula C29H21F5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
PubChem CID139846574
Molecular FormulaC29H21F5
Molecular Weight464.48 g/mol
Exact Mass464.16
IUPAC Name6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H21F5/c1-2-3-4-5-19-13-26(31)24(27(32)14-19)11-7-18-6-10-23(25(30)12-18)21-9-8-20-16-28(33)29(34)17-22(20)15-21/h6,8-10,12-17H,2-5H2,1H3
InChIKeyYUQKVPCSMSXUID-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 58.33
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-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089
6-[2-[4-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857924

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene (CID 139846574) is 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene is CCCCCc1cc(F)c(C#Cc2ccc(-c3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene?
The InChIKey is YUQKVPCSMSXUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5/c1-2-3-4-5-19-13-26(31)24(27(32)14-19)11-7-18-6-10-23(25(30)12-18)21-9-8-20-16-28(33)29(34)17-22(20)15-21/h6,8-10,12-17H,2-5H2,1H3.
What are the key properties of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene?
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene has a molecular weight of 464.48 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139846574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).