ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate

C17H13N3O2 — CID 126419157

IUPACethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C(C#N)=C/C=C(/C(=C=N)C#N)c1ccccc1
InChIInChI=1S/C17H13N3O2/c1-2-22-17(21)14(10-18)8-9-16(15(11-19)12-20)13-6-4-3-5-7-13/h3-9,19H,2H2,1H3/b14-8+,16-9+
InChIKeyBGBLKUYOZLDTGV-JTHWEQIXSA-N
MW291.31 g/mol
LogP2.78
Rot. Bonds5

About ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate

ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate (PubChem CID 126419157) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
PubChem CID126419157
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Nameethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C(C#N)=C/C=C(/C(=C=N)C#N)c1ccccc1
InChIInChI=1S/C17H13N3O2/c1-2-22-17(21)14(10-18)8-9-16(15(11-19)12-20)13-6-4-3-5-7-13/h3-9,19H,2H2,1H3/b14-8+,16-9+
InChIKeyBGBLKUYOZLDTGV-JTHWEQIXSA-N
XLogP2.78
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4Z)-2,6-dicyano-7-imino-5-(4-methoxyphenyl)hepta-2,4,6-trienoate
CID 126419163
[2,6-dicyano-7-ethoxy-3-(4-methoxyphenyl)-7-oxohepta-1,3,5-trienylidene]azanide
CID 4150944
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate
CID 4692574
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate (CID 126419157) is ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate is CCOC(=O)/C(C#N)=C/C=C(/C(=C=N)C#N)c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate?
The InChIKey is BGBLKUYOZLDTGV-JTHWEQIXSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-2-22-17(21)14(10-18)8-9-16(15(11-19)12-20)13-6-4-3-5-7-13/h3-9,19H,2H2,1H3/b14-8+,16-9+.
What are the key properties of ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate?
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate has a molecular weight of 291.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate is sourced from PubChem (CID 126419157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).