ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate

C19H19N3O4 — CID 138392048

IUPACethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/N=N/C1=C(C)C(C)C(c2ccccc2)C1=O)=C(/O)C#N
InChIInChI=1S/C19H19N3O4/c1-4-26-19(25)17(14(23)10-20)22-21-16-12(3)11(2)15(18(16)24)13-8-6-5-7-9-13/h5-9,11,15,23H,4H2,1-3H3/b17-14-,22-21+
InChIKeyIIQADQKNQKKHMT-COVHOIMISA-N
MW353.38 g/mol
LogP3.57
Rot. Bonds5

About ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate

ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate (PubChem CID 138392048) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate
PubChem CID138392048
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nameethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/N=N/C1=C(C)C(C)C(c2ccccc2)C1=O)=C(/O)C#N
InChIInChI=1S/C19H19N3O4/c1-4-26-19(25)17(14(23)10-20)22-21-16-12(3)11(2)15(18(16)24)13-8-6-5-7-9-13/h5-9,11,15,23H,4H2,1-3H3/b17-14-,22-21+
InChIKeyIIQADQKNQKKHMT-COVHOIMISA-N
XLogP3.57
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate (CID 138392048) is ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate is CCOC(=O)C(/N=N/C1=C(C)C(C)C(c2ccccc2)C1=O)=C(/O)C#N.
What is the InChIKey of ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate?
The InChIKey is IIQADQKNQKKHMT-COVHOIMISA-N. The full InChI is InChI=1S/C19H19N3O4/c1-4-26-19(25)17(14(23)10-20)22-21-16-12(3)11(2)15(18(16)24)13-8-6-5-7-9-13/h5-9,11,15,23H,4H2,1-3H3/b17-14-,22-21+.
What are the key properties of ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate?
ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate has a molecular weight of 353.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-cyano-2-[(2,3-dimethyl-5-oxo-4-phenylcyclopenten-1-yl)diazenyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 138392048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).