ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate

C14H14BrNO5 — CID 979445

IUPACethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12
InChIInChI=1S/C14H14BrNO5/c1-3-19-14(18)13-7(2)21-10-5-9(15)11(4-8(10)13)20-6-12(16)17/h4-5H,3,6H2,1-2H3,(H2,16,17)
InChIKeyNHCHQRCGPRAEFF-UHFFFAOYSA-N
MW356.17 g/mol
LogP2.54
Rot. Bonds5

About ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 979445) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate
PubChem CID979445
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Nameethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12
InChIInChI=1S/C14H14BrNO5/c1-3-19-14(18)13-7(2)21-10-5-9(15)11(4-8(10)13)20-6-12(16)17/h4-5H,3,6H2,1-2H3,(H2,16,17)
InChIKeyNHCHQRCGPRAEFF-UHFFFAOYSA-N
XLogP2.54
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 979502
5-Carbamoylmethoxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
CID 680129
Ethyl 4,6-dibromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1517775
Ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 698979
Ethyl 6-bromo-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 979431
Ethyl 6-bromo-5-[(1-ethoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
CID 2891597
Ethyl 6-bromo-5-(furan-2-carbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 979477
Methyl 6-bromo-5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
CID 2892083
Propan-2-yl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 830058
2-Methoxyethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate
CID 1599526
Ethyl 5-(carbamoylmethoxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
CID 1840489
Methyl 6-bromo-2-methyl-5-(propanoyloxy)-1-benzofuran-3-carboxylate
CID 703283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate (CID 979445) is ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12.
What is the InChIKey of ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is NHCHQRCGPRAEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-3-19-14(18)13-7(2)21-10-5-9(15)11(4-8(10)13)20-6-12(16)17/h4-5H,3,6H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 356.17 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).