ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate

C13H12ClNO4 — CID 687120

IUPACethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIInChI=1S/C13H12ClNO4/c1-3-18-13(17)12-11(15-7(2)16)9-6-8(14)4-5-10(9)19-12/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyMNLLTWRUVLQQFD-UHFFFAOYSA-N
MW281.69 g/mol
LogP3.22
Rot. Bonds3

About ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate

ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate (PubChem CID 687120) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
PubChem CID687120
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Nameethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIInChI=1S/C13H12ClNO4/c1-3-18-13(17)12-11(15-7(2)16)9-6-8(14)4-5-10(9)19-12/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyMNLLTWRUVLQQFD-UHFFFAOYSA-N
XLogP3.22
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate (CID 687120) is ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is MNLLTWRUVLQQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-3-18-13(17)12-11(15-7(2)16)9-6-8(14)4-5-10(9)19-12/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate?
ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 281.69 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 687120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).