ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one

C28H32N2O5 — CID 158688713

IUPACethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.CCOC(=O)/C(C#N)=C(\C)Cc1ccccc1.CCOC(=O)CC#N
InChIInChI=1S/C14H15NO2.C9H10O.C5H7NO2/c1-3-17-14(16)13(10-15)11(2)9-12-7-5-4-6-8-12;1-8(10)7-9-5-3-2-4-6-9;1-2-8-5(7)3-4-6/h4-8H,3,9H2,1-2H3;2-6H,7H2,1H3;2-3H2,1H3/b13-11+;;
InChIKeyIGBKJFJKNLSLBD-UAIOKUCGSA-N
MW476.57 g/mol
LogP4.91
Rot. Bonds8

About ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one

ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one (PubChem CID 158688713) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one.

Molecular Properties

Compound Nameethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one
PubChem CID158688713
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nameethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.CCOC(=O)/C(C#N)=C(\C)Cc1ccccc1.CCOC(=O)CC#N
InChIInChI=1S/C14H15NO2.C9H10O.C5H7NO2/c1-3-17-14(16)13(10-15)11(2)9-12-7-5-4-6-8-12;1-8(10)7-9-5-3-2-4-6-9;1-2-8-5(7)3-4-6/h4-8H,3,9H2,1-2H3;2-6H,7H2,1H3;2-3H2,1H3/b13-11+;;
InChIKeyIGBKJFJKNLSLBD-UAIOKUCGSA-N
XLogP4.91
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one?
The IUPAC name of ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one (CID 158688713) is ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one.
What is the SMILES notation for ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one?
The canonical SMILES for ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one is CC(=O)Cc1ccccc1.CCOC(=O)/C(C#N)=C(\C)Cc1ccccc1.CCOC(=O)CC#N.
What is the InChIKey of ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one?
The InChIKey is IGBKJFJKNLSLBD-UAIOKUCGSA-N. The full InChI is InChI=1S/C14H15NO2.C9H10O.C5H7NO2/c1-3-17-14(16)13(10-15)11(2)9-12-7-5-4-6-8-12;1-8(10)7-9-5-3-2-4-6-9;1-2-8-5(7)3-4-6/h4-8H,3,9H2,1-2H3;2-6H,7H2,1H3;2-3H2,1H3/b13-11+;;.
What are the key properties of ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one?
ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one has a molecular weight of 476.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one is sourced from PubChem (CID 158688713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).