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

C29H23F3 — CID 139857816

IUPAC2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C29H23F3/c1-2-3-23-17-28(31)27(29(32)18-23)15-11-21-6-4-20(5-7-21)8-9-22-10-12-25-19-26(30)14-13-24(25)16-22/h4-7,10,12-14,16-19H,2-3,11,15H2,1H3
InChIKeySGMNJKWLUMLSAB-UHFFFAOYSA-N
MW428.50 g/mol
LogP7.39
Rot. Bonds5

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

2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139857816) has the molecular formula C29H23F3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139857816
Molecular FormulaC29H23F3
Molecular Weight428.50 g/mol
Exact Mass428.18
IUPAC Name2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C29H23F3/c1-2-3-23-17-28(31)27(29(32)18-23)15-11-21-6-4-20(5-7-21)8-9-22-10-12-25-19-26(30)14-13-24(25)16-22/h4-7,10,12-14,16-19H,2-3,11,15H2,1H3
InChIKeySGMNJKWLUMLSAB-UHFFFAOYSA-N
XLogP7.39
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 ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857543
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859380
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857235
2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
CID 139854129
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856656
2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
CID 22044919
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene (CID 139857816) is 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene is CCCc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is SGMNJKWLUMLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3/c1-2-3-23-17-28(31)27(29(32)18-23)15-11-21-6-4-20(5-7-21)8-9-22-10-12-25-19-26(30)14-13-24(25)16-22/h4-7,10,12-14,16-19H,2-3,11,15H2,1H3.
What are the key properties of 2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 428.50 g/mol, XLogP of 7.39, 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]phenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139857816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).