diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate

C17H20N2O5 — CID 101342097

IUPACdiethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
SMILESCCOC(=O)C(N/C=C(\C#N)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H20N2O5/c1-4-23-16(20)15(17(21)24-5-2)19-11-13(10-18)12-6-8-14(22-3)9-7-12/h6-9,11,15,19H,4-5H2,1-3H3/b13-11+
InChIKeyCVYBGSCCWZQGGU-ACCUITESSA-N
MW332.36 g/mol
LogP1.64
Rot. Bonds8

About diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate

diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate (PubChem CID 101342097) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
PubChem CID101342097
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namediethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
SMILESCCOC(=O)C(N/C=C(\C#N)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H20N2O5/c1-4-23-16(20)15(17(21)24-5-2)19-11-13(10-18)12-6-8-14(22-3)9-7-12/h6-9,11,15,19H,4-5H2,1-3H3/b13-11+
InChIKeyCVYBGSCCWZQGGU-ACCUITESSA-N
XLogP1.64
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate (CID 101342097) is diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate is CCOC(=O)C(N/C=C(\C#N)c1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate?
The InChIKey is CVYBGSCCWZQGGU-ACCUITESSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-4-23-16(20)15(17(21)24-5-2)19-11-13(10-18)12-6-8-14(22-3)9-7-12/h6-9,11,15,19H,4-5H2,1-3H3/b13-11+.
What are the key properties of diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate?
diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate has a molecular weight of 332.36 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate is sourced from PubChem (CID 101342097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).