ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate

C16H15NO4 — CID 2248099

IUPACethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C16H15NO4/c1-2-20-16(19)12-5-7-13(8-6-12)17-10-9-14(18)15-4-3-11-21-15/h3-11,17H,2H2,1H3/b10-9+
InChIKeyWLLWOAZYZURNDN-MDZDMXLPSA-N
MW285.30 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate

ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 2248099) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID2248099
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C16H15NO4/c1-2-20-16(19)12-5-7-13(8-6-12)17-10-9-14(18)15-4-3-11-21-15/h3-11,17H,2H2,1H3/b10-9+
InChIKeyWLLWOAZYZURNDN-MDZDMXLPSA-N
XLogP3.26
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate (CID 2248099) is ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is WLLWOAZYZURNDN-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-20-16(19)12-5-7-13(8-6-12)17-10-9-14(18)15-4-3-11-21-15/h3-11,17H,2H2,1H3/b10-9+.
What are the key properties of ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 285.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2248099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).