methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate

C20H18N2O3 — CID 6022215

IUPACmethyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14(16-6-4-3-5-7-16)22-19(23)18(13-21)12-15-8-10-17(11-9-15)20(24)25-2/h3-12,14H,1-2H3,(H,22,23)/b18-12+
InChIKeyRUXHXCUDZVVGRO-LDADJPATSA-N
MW334.38 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate

methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate (PubChem CID 6022215) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate
PubChem CID6022215
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14(16-6-4-3-5-7-16)22-19(23)18(13-21)12-15-8-10-17(11-9-15)20(24)25-2/h3-12,14H,1-2H3,(H,22,23)/b18-12+
InChIKeyRUXHXCUDZVVGRO-LDADJPATSA-N
XLogP3.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate (CID 6022215) is methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate?
The InChIKey is RUXHXCUDZVVGRO-LDADJPATSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14(16-6-4-3-5-7-16)22-19(23)18(13-21)12-15-8-10-17(11-9-15)20(24)25-2/h3-12,14H,1-2H3,(H,22,23)/b18-12+.
What are the key properties of methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate?
methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 6022215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).