methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate

C14H15NO4 — CID 18175044

IUPACmethyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2occ(CCNC(C)=O)c2c1
InChIInChI=1S/C14H15NO4/c1-9(16)15-6-5-11-8-19-13-4-3-10(7-12(11)13)14(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyFPXUIMDXKFJSDV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate

methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate (PubChem CID 18175044) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate
PubChem CID18175044
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2occ(CCNC(C)=O)c2c1
InChIInChI=1S/C14H15NO4/c1-9(16)15-6-5-11-8-19-13-4-3-10(7-12(11)13)14(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyFPXUIMDXKFJSDV-UHFFFAOYSA-N
XLogP1.90
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate (CID 18175044) is methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate is COC(=O)c1ccc2occ(CCNC(C)=O)c2c1.
What is the InChIKey of methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate?
The InChIKey is FPXUIMDXKFJSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(16)15-6-5-11-8-19-13-4-3-10(7-12(11)13)14(17)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate?
methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylate is sourced from PubChem (CID 18175044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).