4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene

C20H18ClF — CID 139730157

IUPAC4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
SMILESCCC=CCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C20H18ClF/c1-2-3-4-5-6-16-7-9-17(10-8-16)11-12-18-13-14-19(21)15-20(18)22/h3-4,7-10,13-15H,2,5-6H2,1H3
InChIKeyGWOZILNWUBQLGJ-UHFFFAOYSA-N
MW312.82 g/mol
LogP5.78
Rot. Bonds4

About 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene

4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene (PubChem CID 139730157) has the molecular formula C20H18ClF and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
PubChem CID139730157
Molecular FormulaC20H18ClF
Molecular Weight312.82 g/mol
Exact Mass312.11
IUPAC Name4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
SMILESCCC=CCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C20H18ClF/c1-2-3-4-5-6-16-7-9-17(10-8-16)11-12-18-13-14-19(21)15-20(18)22/h3-4,7-10,13-15H,2,5-6H2,1H3
InChIKeyGWOZILNWUBQLGJ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.82
LogP ≤ 55.78
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

1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
4-chloro-2-fluoro-1-[2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]ethynyl]benzene
CID 139807576
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
4-chloro-1-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139730199
1-chloro-4-[(E)-hex-3-enyl]benzene
CID 57078477
4-chloro-1-[2-[4-(2-cyclohexylethyl)phenyl]ethynyl]-2-fluorobenzene
CID 139807515
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
CID 139764861
1-[2-[4-[2-(4-but-1-ynylcyclohexyl)ethyl]phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139807519
4-chloro-2-fluoro-1-[2-[4-[2-[4-[(E)-prop-1-enoxy]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139807608
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene (CID 139730157) is 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene is CCC=CCCc1ccc(C#Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene?
The InChIKey is GWOZILNWUBQLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF/c1-2-3-4-5-6-16-7-9-17(10-8-16)11-12-18-13-14-19(21)15-20(18)22/h3-4,7-10,13-15H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene?
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene has a molecular weight of 312.82 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139730157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).