1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene

C18H17Cl — CID 102218945

IUPAC1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H17Cl/c1-2-3-6-15-9-11-16(12-10-15)13-14-17-7-4-5-8-18(17)19/h4-5,7-12H,2-3,6H2,1H3
InChIKeyLDBUVPFXIWGBFS-UHFFFAOYSA-N
MW268.79 g/mol
LogP5.08
Rot. Bonds3

About 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene

1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene (PubChem CID 102218945) has the molecular formula C18H17Cl and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
PubChem CID102218945
Molecular FormulaC18H17Cl
Molecular Weight268.79 g/mol
Exact Mass268.10
IUPAC Name1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H17Cl/c1-2-3-6-15-9-11-16(12-10-15)13-14-17-7-4-5-8-18(17)19/h4-5,7-12H,2-3,6H2,1H3
InChIKeyLDBUVPFXIWGBFS-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.79
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-butyl-4-(2-phenylsulfanylethynyl)benzene
CID 19993125
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-but-1-ynylbenzene
CID 173385360
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene (CID 102218945) is 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene?
The InChIKey is LDBUVPFXIWGBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl/c1-2-3-6-15-9-11-16(12-10-15)13-14-17-7-4-5-8-18(17)19/h4-5,7-12H,2-3,6H2,1H3.
What are the key properties of 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene?
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene has a molecular weight of 268.79 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene is sourced from PubChem (CID 102218945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).