4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol

C12H9ClO2 — CID 114731521

IUPAC4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol
SMILESOCCC#Cc1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H9ClO2/c13-10-4-5-12-9(7-10)8-11(15-12)3-1-2-6-14/h4-5,7-8,14H,2,6H2
InChIKeyODSJBUDVPKNGPC-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.82
Rot. Bonds1

About 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol

4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol (PubChem CID 114731521) has the molecular formula C12H9ClO2 and a molecular weight of 220.65 g/mol. Its IUPAC name is 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol
PubChem CID114731521
Molecular FormulaC12H9ClO2
Molecular Weight220.65 g/mol
Exact Mass220.03
IUPAC Name4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol
SMILESOCCC#Cc1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H9ClO2/c13-10-4-5-12-9(7-10)8-11(15-12)3-1-2-6-14/h4-5,7-8,14H,2,6H2
InChIKeyODSJBUDVPKNGPC-UHFFFAOYSA-N
XLogP2.82
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-chloroprop-1-ynyl)-1-benzofuran
CID 114731545
4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine
CID 114731587
5-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol
CID 114731532
5-chloro-2-iodo-1-benzofuran
CID 147151831
5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran
CID 18624240
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
(1S)-1-(5-chloro-1-benzofuran-2-yl)propan-1-ol
CID 96826863
6-chloro-3-hydroxychromen-2-one
CID 15339907
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenyl)ethanol
CID 114726287
5-chloro-1-benzofuran-2-sulfonic acid
CID 174798202
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
(5-chloro-1-benzofuran-2-yl)-(3-chloro-5-fluorophenyl)methanol
CID 114724925

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol?
The IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol (CID 114731521) is 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol is OCCC#Cc1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol?
The InChIKey is ODSJBUDVPKNGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2/c13-10-4-5-12-9(7-10)8-11(15-12)3-1-2-6-14/h4-5,7-8,14H,2,6H2.
What are the key properties of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol?
4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol has a molecular weight of 220.65 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol is sourced from PubChem (CID 114731521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).