dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate

C15H15NO4 — CID 101401294

IUPACdimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/N=C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C15H15NO4/c1-19-14(17)11-13(15(18)20-2)16-10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-11+,16-10+
InChIKeyHBKRYDQNBPFKCV-WJWQFSOZSA-N
MW273.29 g/mol
LogP2.00
Rot. Bonds5

About dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate

dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate (PubChem CID 101401294) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate
PubChem CID101401294
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namedimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/N=C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C15H15NO4/c1-19-14(17)11-13(15(18)20-2)16-10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-11+,16-10+
InChIKeyHBKRYDQNBPFKCV-WJWQFSOZSA-N
XLogP2.00
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate (CID 101401294) is dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate is COC(=O)/C=C(/N=C/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate?
The InChIKey is HBKRYDQNBPFKCV-WJWQFSOZSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-14(17)11-13(15(18)20-2)16-10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-11+,16-10+.
What are the key properties of dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate?
dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate has a molecular weight of 273.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate is sourced from PubChem (CID 101401294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).