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

C24H24ClF — CID 54507419

IUPAC4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
SMILESCCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C24H24ClF/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h3-4,11-19H,2,5-8H2,1H3
InChIKeyYGRVGFBFYAVQIU-UHFFFAOYSA-N
MW366.91 g/mol
LogP7.27
Rot. Bonds3

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

4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene (PubChem CID 54507419) has the molecular formula C24H24ClF and a molecular weight of 366.91 g/mol. Its IUPAC name is 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
PubChem CID54507419
Molecular FormulaC24H24ClF
Molecular Weight366.91 g/mol
Exact Mass366.16
IUPAC Name4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
SMILESCCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1
InChIInChI=1S/C24H24ClF/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h3-4,11-19H,2,5-8H2,1H3
InChIKeyYGRVGFBFYAVQIU-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.91
LogP ≤ 57.27
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

2-(4-chloro-3-fluorophenyl)-5-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethynyl]pyridine
CID 19386307
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
CID 54187770
1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
CID 54513787
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]-1-propylbenzene
CID 19984826
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
1-ethyl-4-[4-[2-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]ethynyl]phenyl]benzene
CID 161210191
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
CID 19386475
2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045299

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?
The IUPAC name of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene (CID 54507419) is 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene.
What is the SMILES notation for 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?
The canonical SMILES for 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene is CCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?
The InChIKey is YGRVGFBFYAVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h3-4,11-19H,2,5-8H2,1H3.
What are the key properties of 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene?
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene has a molecular weight of 366.91 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene is sourced from PubChem (CID 54507419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).