ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate

C16H18N2O2 — CID 54027283

IUPACethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=C(C#N)c1ccccc1)N(C)C
InChIInChI=1S/C16H18N2O2/c1-4-20-16(19)15(18(2)3)11-10-14(12-17)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3
InChIKeyLDBYQFWMJUPSLP-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.60
Rot. Bonds5

About ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate

ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate (PubChem CID 54027283) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
PubChem CID54027283
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=C(C#N)c1ccccc1)N(C)C
InChIInChI=1S/C16H18N2O2/c1-4-20-16(19)15(18(2)3)11-10-14(12-17)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3
InChIKeyLDBYQFWMJUPSLP-UHFFFAOYSA-N
XLogP2.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate
CID 4692574
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate (CID 54027283) is ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate is CCOC(=O)C(=CC=C(C#N)c1ccccc1)N(C)C.
What is the InChIKey of ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate?
The InChIKey is LDBYQFWMJUPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-20-16(19)15(18(2)3)11-10-14(12-17)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate?
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate has a molecular weight of 270.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 54027283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).