ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

C19H19NO4 — CID 2248752

IUPACethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)15-4-8-16(9-5-15)20-13-12-18(21)14-6-10-17(23-2)11-7-14/h4-13,20H,3H2,1-2H3/b13-12+
InChIKeyRHJRSTZZBCZTOX-OUKQBFOZSA-N
MW325.36 g/mol
LogP3.68
Rot. Bonds7

About ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 2248752) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID2248752
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)15-4-8-16(9-5-15)20-13-12-18(21)14-6-10-17(23-2)11-7-14/h4-13,20H,3H2,1-2H3/b13-12+
InChIKeyRHJRSTZZBCZTOX-OUKQBFOZSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.68
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-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 2248752) is ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is RHJRSTZZBCZTOX-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(22)15-4-8-16(9-5-15)20-13-12-18(21)14-6-10-17(23-2)11-7-14/h4-13,20H,3H2,1-2H3/b13-12+.
What are the key properties of ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2248752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).