5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol

C13H11ClO2 — CID 114731532

IUPAC5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol
SMILESOCCCC#Cc1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H11ClO2/c14-12-7-4-5-10-9-11(16-13(10)12)6-2-1-3-8-15/h4-5,7,9,15H,1,3,8H2
InChIKeyGNYZUTROUOMYKC-UHFFFAOYSA-N
MW234.68 g/mol
LogP3.21
Rot. Bonds2

About 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol

5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol (PubChem CID 114731532) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol
PubChem CID114731532
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Name5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol
SMILESOCCCC#Cc1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H11ClO2/c14-12-7-4-5-10-9-11(16-13(10)12)6-2-1-3-8-15/h4-5,7,9,15H,1,3,8H2
InChIKeyGNYZUTROUOMYKC-UHFFFAOYSA-N
XLogP3.21
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol?
The IUPAC name of 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol (CID 114731532) is 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol.
What is the SMILES notation for 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol?
The canonical SMILES for 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol is OCCCC#Cc1cc2cccc(Cl)c2o1.
What is the InChIKey of 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol?
The InChIKey is GNYZUTROUOMYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2/c14-12-7-4-5-10-9-11(16-13(10)12)6-2-1-3-8-15/h4-5,7,9,15H,1,3,8H2.
What are the key properties of 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol?
5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol has a molecular weight of 234.68 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol is sourced from PubChem (CID 114731532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).