ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate

C15H17NO4 — CID 7117021

IUPACethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate
SMILESCCCC(=O)Nc1c(C(=O)OCC)oc2ccccc12
InChIInChI=1S/C15H17NO4/c1-3-7-12(17)16-13-10-8-5-6-9-11(10)20-14(13)15(18)19-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLLDJFGAJRYUCAX-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate

ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate (PubChem CID 7117021) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate
PubChem CID7117021
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate
SMILESCCCC(=O)Nc1c(C(=O)OCC)oc2ccccc12
InChIInChI=1S/C15H17NO4/c1-3-7-12(17)16-13-10-8-5-6-9-11(10)20-14(13)15(18)19-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLLDJFGAJRYUCAX-UHFFFAOYSA-N
XLogP3.35
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate (CID 7117021) is ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate is CCCC(=O)Nc1c(C(=O)OCC)oc2ccccc12.
What is the InChIKey of ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate?
The InChIKey is LLDJFGAJRYUCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-7-12(17)16-13-10-8-5-6-9-11(10)20-14(13)15(18)19-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate?
ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butanoylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7117021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).