ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate

C18H17NO3 — CID 2291143

IUPACethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)15-10-6-7-11-16(15)19-13-12-17(20)14-8-4-3-5-9-14/h3-13,19H,2H2,1H3/b13-12+
InChIKeyDCNKJXLPKXNBHR-OUKQBFOZSA-N
MW295.34 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate

ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate (PubChem CID 2291143) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate
PubChem CID2291143
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)15-10-6-7-11-16(15)19-13-12-17(20)14-8-4-3-5-9-14/h3-13,19H,2H2,1H3/b13-12+
InChIKeyDCNKJXLPKXNBHR-OUKQBFOZSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate (CID 2291143) is ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate is CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate?
The InChIKey is DCNKJXLPKXNBHR-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-18(21)15-10-6-7-11-16(15)19-13-12-17(20)14-8-4-3-5-9-14/h3-13,19H,2H2,1H3/b13-12+.
What are the key properties of ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate?
ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2291143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).