6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one

C16H13ClO4 — CID 71559917

IUPAC6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H13ClO4/c17-12-2-5-13(6-3-12)19-7-8-20-14-4-1-11-10-21-16(18)15(11)9-14/h1-6,9H,7-8,10H2
InChIKeyQNBVPRCNWPHIKO-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.47
Rot. Bonds5

About 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one

6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one (PubChem CID 71559917) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one
PubChem CID71559917
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H13ClO4/c17-12-2-5-13(6-3-12)19-7-8-20-14-4-1-11-10-21-16(18)15(11)9-14/h1-6,9H,7-8,10H2
InChIKeyQNBVPRCNWPHIKO-UHFFFAOYSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one (CID 71559917) is 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one is O=C1OCc2ccc(OCCOc3ccc(Cl)cc3)cc21.
What is the InChIKey of 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one?
The InChIKey is QNBVPRCNWPHIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-12-2-5-13(6-3-12)19-7-8-20-14-4-1-11-10-21-16(18)15(11)9-14/h1-6,9H,7-8,10H2.
What are the key properties of 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one?
6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one has a molecular weight of 304.73 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one is sourced from PubChem (CID 71559917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).