1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene

C25H17ClF2 — CID 22112456

IUPAC1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)cc2)c(F)c1F
InChIInChI=1S/C25H17ClF2/c1-2-3-21-14-15-22(25(28)24(21)27)13-10-19-7-4-18(5-8-19)6-9-20-11-16-23(26)17-12-20/h4-5,7-8,11-12,14-17H,2-3H2,1H3
InChIKeyAZIBORMBVKEESG-UHFFFAOYSA-N
MW390.86 g/mol
LogP6.37
Rot. Bonds2

About 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene

1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene (PubChem CID 22112456) has the molecular formula C25H17ClF2 and a molecular weight of 390.86 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene
PubChem CID22112456
Molecular FormulaC25H17ClF2
Molecular Weight390.86 g/mol
Exact Mass390.10
IUPAC Name1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)cc2)c(F)c1F
InChIInChI=1S/C25H17ClF2/c1-2-3-21-14-15-22(25(28)24(21)27)13-10-19-7-4-18(5-8-19)6-9-20-11-16-23(26)17-12-20/h4-5,7-8,11-12,14-17H,2-3H2,1H3
InChIKeyAZIBORMBVKEESG-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene (CID 22112456) is 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(Cl)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is AZIBORMBVKEESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2/c1-2-3-21-14-15-22(25(28)24(21)27)13-10-19-7-4-18(5-8-19)6-9-20-11-16-23(26)17-12-20/h4-5,7-8,11-12,14-17H,2-3H2,1H3.
What are the key properties of 1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene?
1-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene 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-[2-[4-[2-(4-chlorophenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 22112456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).