4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene

C24H18ClF — CID 70210129

IUPAC4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(C#Cc3ccc(Cl)c(F)c3)cc2)cc1
InChIInChI=1S/C24H18ClF/c1-2-3-4-18-7-12-21(13-8-18)22-14-9-19(10-15-22)5-6-20-11-16-23(25)24(26)17-20/h2,7-17H,1,3-4H2
InChIKeyKKJGLXSGFJILLV-UHFFFAOYSA-N
MW360.86 g/mol
LogP6.66
Rot. Bonds4

About 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene

4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene (PubChem CID 70210129) has the molecular formula C24H18ClF and a molecular weight of 360.86 g/mol. Its IUPAC name is 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene.

Molecular Properties

Compound Name4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
PubChem CID70210129
Molecular FormulaC24H18ClF
Molecular Weight360.86 g/mol
Exact Mass360.11
IUPAC Name4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(C#Cc3ccc(Cl)c(F)c3)cc2)cc1
InChIInChI=1S/C24H18ClF/c1-2-3-4-18-7-12-21(13-8-18)22-14-9-19(10-15-22)5-6-20-11-16-23(25)24(26)17-20/h2,7-17H,1,3-4H2
InChIKeyKKJGLXSGFJILLV-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.86
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
CID 146002871
1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 139764850
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene?
The IUPAC name of 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene (CID 70210129) is 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene.
What is the SMILES notation for 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene?
The canonical SMILES for 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene is C=CCCc1ccc(-c2ccc(C#Cc3ccc(Cl)c(F)c3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene?
The InChIKey is KKJGLXSGFJILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF/c1-2-3-4-18-7-12-21(13-8-18)22-14-9-19(10-15-22)5-6-20-11-16-23(25)24(26)17-20/h2,7-17H,1,3-4H2.
What are the key properties of 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene?
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene has a molecular weight of 360.86 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene is sourced from PubChem (CID 70210129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).