2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene

C29H21F5 — CID 139857543

IUPAC2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H21F5/c1-2-3-19-13-26(31)25(27(32)14-19)11-6-20-15-28(33)24(29(34)16-20)10-5-18-4-7-22-17-23(30)9-8-21(22)12-18/h4,7-9,12-17H,2-3,6,11H2,1H3
InChIKeyRBHBEEQMJDJUGX-UHFFFAOYSA-N
MW464.48 g/mol
LogP7.67
Rot. Bonds5

About 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139857543) has the molecular formula C29H21F5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139857543
Molecular FormulaC29H21F5
Molecular Weight464.48 g/mol
Exact Mass464.16
IUPAC Name2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H21F5/c1-2-3-19-13-26(31)25(27(32)14-19)11-6-20-15-28(33)24(29(34)16-20)10-5-18-4-7-22-17-23(30)9-8-21(22)12-18/h4,7-9,12-17H,2-3,6,11H2,1H3
InChIKeyRBHBEEQMJDJUGX-UHFFFAOYSA-N
XLogP7.67
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 ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857816
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139856759
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
CID 139854129
2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
CID 139858790
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine
CID 139857102
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859072
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859161

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139857543) is 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene is CCCc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is RBHBEEQMJDJUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5/c1-2-3-19-13-26(31)25(27(32)14-19)11-6-20-15-28(33)24(29(34)16-20)10-5-18-4-7-22-17-23(30)9-8-21(22)12-18/h4,7-9,12-17H,2-3,6,11H2,1H3.
What are the key properties of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 464.48 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139857543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).