7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one

C16H13ClO3 — CID 13066711

IUPAC7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one
SMILESCCC1C(=O)Oc2c(Oc3ccccc3Cl)cccc21
InChIInChI=1S/C16H13ClO3/c1-2-10-11-6-5-9-14(15(11)20-16(10)18)19-13-8-4-3-7-12(13)17/h3-10H,2H2,1H3
InChIKeyYHOJOUSBZSAMGC-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.54
Rot. Bonds3

About 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one

7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one (PubChem CID 13066711) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one
PubChem CID13066711
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one
SMILESCCC1C(=O)Oc2c(Oc3ccccc3Cl)cccc21
InChIInChI=1S/C16H13ClO3/c1-2-10-11-6-5-9-14(15(11)20-16(10)18)19-13-8-4-3-7-12(13)17/h3-10H,2H2,1H3
InChIKeyYHOJOUSBZSAMGC-UHFFFAOYSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one (CID 13066711) is 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one is CCC1C(=O)Oc2c(Oc3ccccc3Cl)cccc21.
What is the InChIKey of 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one?
The InChIKey is YHOJOUSBZSAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-2-10-11-6-5-9-14(15(11)20-16(10)18)19-13-8-4-3-7-12(13)17/h3-10H,2H2,1H3.
What are the key properties of 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one?
7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one has a molecular weight of 288.73 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 13066711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).