1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene

C18H13Br — CID 170457243

IUPAC1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
SMILESBrCCC#Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C18H13Br/c19-14-5-4-9-17-10-6-11-18(15-17)13-12-16-7-2-1-3-8-16/h1-3,6-8,10-11,15H,5,14H2
InChIKeyVOARETUBCCLHAB-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.22
Rot. Bonds1

About 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene

1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene (PubChem CID 170457243) has the molecular formula C18H13Br and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
PubChem CID170457243
Molecular FormulaC18H13Br
Molecular Weight309.21 g/mol
Exact Mass308.02
IUPAC Name1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
SMILESBrCCC#Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C18H13Br/c19-14-5-4-9-17-10-6-11-18(15-17)13-12-16-7-2-1-3-8-16/h1-3,6-8,10-11,15H,5,14H2
InChIKeyVOARETUBCCLHAB-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene (CID 170457243) is 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene is BrCCC#Cc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene?
The InChIKey is VOARETUBCCLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br/c19-14-5-4-9-17-10-6-11-18(15-17)13-12-16-7-2-1-3-8-16/h1-3,6-8,10-11,15H,5,14H2.
What are the key properties of 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene?
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene has a molecular weight of 309.21 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene is sourced from PubChem (CID 170457243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).