methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate

C14H14O5 — CID 23151510

IUPACmethyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1coc2cc(OC)ccc12
InChIInChI=1S/C14H14O5/c1-8(15)13(14(16)18-3)11-7-19-12-6-9(17-2)4-5-10(11)12/h4-7,13H,1-3H3
InChIKeyOWBXSBLGEOEQKE-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate

methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate (PubChem CID 23151510) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate
PubChem CID23151510
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1coc2cc(OC)ccc12
InChIInChI=1S/C14H14O5/c1-8(15)13(14(16)18-3)11-7-19-12-6-9(17-2)4-5-10(11)12/h4-7,13H,1-3H3
InChIKeyOWBXSBLGEOEQKE-UHFFFAOYSA-N
XLogP2.29
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate (CID 23151510) is methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate is COC(=O)C(C(C)=O)c1coc2cc(OC)ccc12.
What is the InChIKey of methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate?
The InChIKey is OWBXSBLGEOEQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-8(15)13(14(16)18-3)11-7-19-12-6-9(17-2)4-5-10(11)12/h4-7,13H,1-3H3.
What are the key properties of methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate?
methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate has a molecular weight of 262.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate is sourced from PubChem (CID 23151510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).