1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene

C25H17ClF2 — CID 22112380

IUPAC1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H17ClF2/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-13-22(24(27)16-20)14-11-21-12-15-23(26)25(28)17-21/h4-7,10,12-13,15-17H,2-3H2,1H3
InChIKeyYYUHBBSBPLICAJ-UHFFFAOYSA-N
MW390.86 g/mol
LogP6.37
Rot. Bonds2

About 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene

1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 22112380) has the molecular formula C25H17ClF2 and a molecular weight of 390.86 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID22112380
Molecular FormulaC25H17ClF2
Molecular Weight390.86 g/mol
Exact Mass390.10
IUPAC Name1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H17ClF2/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-13-22(24(27)16-20)14-11-21-12-15-23(26)25(28)17-21/h4-7,10,12-13,15-17H,2-3H2,1H3
InChIKeyYYUHBBSBPLICAJ-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.86
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 22112380) is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is YYUHBBSBPLICAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-13-22(24(27)16-20)14-11-21-12-15-23(26)25(28)17-21/h4-7,10,12-13,15-17H,2-3H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 390.86 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22112380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).