2-(4-chlorobut-1-ynyl)dibenzofuran

C16H11ClO — CID 60799869

IUPAC2-(4-chlorobut-1-ynyl)dibenzofuran
SMILESClCCC#Cc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C16H11ClO/c17-10-4-3-5-12-8-9-16-14(11-12)13-6-1-2-7-15(13)18-16/h1-2,6-9,11H,4,10H2
InChIKeyCRCSQVBXBISYFT-UHFFFAOYSA-N
MW254.72 g/mol
LogP4.57
Rot. Bonds1

About 2-(4-chlorobut-1-ynyl)dibenzofuran

2-(4-chlorobut-1-ynyl)dibenzofuran (PubChem CID 60799869) has the molecular formula C16H11ClO and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)dibenzofuran.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)dibenzofuran
PubChem CID60799869
Molecular FormulaC16H11ClO
Molecular Weight254.72 g/mol
Exact Mass254.05
IUPAC Name2-(4-chlorobut-1-ynyl)dibenzofuran
SMILESClCCC#Cc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C16H11ClO/c17-10-4-3-5-12-8-9-16-14(11-12)13-6-1-2-7-15(13)18-16/h1-2,6-9,11H,4,10H2
InChIKeyCRCSQVBXBISYFT-UHFFFAOYSA-N
XLogP4.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(4-chlorobut-1-ynyl)dibenzofuran?
The IUPAC name of 2-(4-chlorobut-1-ynyl)dibenzofuran (CID 60799869) is 2-(4-chlorobut-1-ynyl)dibenzofuran.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)dibenzofuran?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)dibenzofuran is ClCCC#Cc1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)dibenzofuran?
The InChIKey is CRCSQVBXBISYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO/c17-10-4-3-5-12-8-9-16-14(11-12)13-6-1-2-7-15(13)18-16/h1-2,6-9,11H,4,10H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)dibenzofuran?
2-(4-chlorobut-1-ynyl)dibenzofuran has a molecular weight of 254.72 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)dibenzofuran is sourced from PubChem (CID 60799869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).