ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate

C21H20N2O4 — CID 19174970

IUPACethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C(C#N)=C/c2ccc(OCC)cc2)c1
InChIInChI=1S/C21H20N2O4/c1-3-26-19-10-8-15(9-11-19)12-17(14-22)20(24)23-18-7-5-6-16(13-18)21(25)27-4-2/h5-13H,3-4H2,1-2H3,(H,23,24)/b17-12+
InChIKeyZFRAVDNDFAKPOI-SFQUDFHCSA-N
MW364.40 g/mol
LogP3.81
Rot. Bonds7

About ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19174970) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19174970
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C(C#N)=C/c2ccc(OCC)cc2)c1
InChIInChI=1S/C21H20N2O4/c1-3-26-19-10-8-15(9-11-19)12-17(14-22)20(24)23-18-7-5-6-16(13-18)21(25)27-4-2/h5-13H,3-4H2,1-2H3,(H,23,24)/b17-12+
InChIKeyZFRAVDNDFAKPOI-SFQUDFHCSA-N
XLogP3.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19177137
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 99868430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19174970) is ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C(C#N)=C/c2ccc(OCC)cc2)c1.
What is the InChIKey of ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is ZFRAVDNDFAKPOI-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-19-10-8-15(9-11-19)12-17(14-22)20(24)23-18-7-5-6-16(13-18)21(25)27-4-2/h5-13H,3-4H2,1-2H3,(H,23,24)/b17-12+.
What are the key properties of ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).