3-butyl-5-chloro-3H-2-benzofuran-1-one

C12H13ClO2 — CID 46205068

IUPAC3-butyl-5-chloro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H13ClO2/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-7,11H,2-4H2,1H3
InChIKeyVCALNYWELQHEHL-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.74
Rot. Bonds3

About 3-butyl-5-chloro-3H-2-benzofuran-1-one

3-butyl-5-chloro-3H-2-benzofuran-1-one (PubChem CID 46205068) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-butyl-5-chloro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-5-chloro-3H-2-benzofuran-1-one
PubChem CID46205068
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name3-butyl-5-chloro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H13ClO2/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-7,11H,2-4H2,1H3
InChIKeyVCALNYWELQHEHL-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-5-chloro-3H-2-benzofuran-1-one (CID 46205068) is 3-butyl-5-chloro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-5-chloro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-5-chloro-3H-2-benzofuran-1-one is CCCCC1OC(=O)c2ccc(Cl)cc21.
What is the InChIKey of 3-butyl-5-chloro-3H-2-benzofuran-1-one?
The InChIKey is VCALNYWELQHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-7,11H,2-4H2,1H3.
What are the key properties of 3-butyl-5-chloro-3H-2-benzofuran-1-one?
3-butyl-5-chloro-3H-2-benzofuran-1-one has a molecular weight of 224.69 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-chloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 46205068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).