ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

C17H15NO4 — CID 649628

IUPACethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H15NO4/c1-2-21-16(19)11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)17(20)22-15/h3-10,15,18H,2H2,1H3
InChIKeyZWBSGCFRJFPNFK-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate (PubChem CID 649628) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
PubChem CID649628
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Nameethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H15NO4/c1-2-21-16(19)11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)17(20)22-15/h3-10,15,18H,2H2,1H3
InChIKeyZWBSGCFRJFPNFK-UHFFFAOYSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate (CID 649628) is ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate is CCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The InChIKey is ZWBSGCFRJFPNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-21-16(19)11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)17(20)22-15/h3-10,15,18H,2H2,1H3.
What are the key properties of ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate has a molecular weight of 297.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate is sourced from PubChem (CID 649628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).