ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate

C18H16N2O4 — CID 137288114

IUPACethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O4/c1-2-24-17(22)15(20-19)18(23,14-11-7-4-8-12-14)16(21)13-9-5-3-6-10-13/h3-12,23H,2H2,1H3
InChIKeyJHZHLQANENNEJX-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.99
Rot. Bonds6

About ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate

ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate (PubChem CID 137288114) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate
PubChem CID137288114
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Nameethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O4/c1-2-24-17(22)15(20-19)18(23,14-11-7-4-8-12-14)16(21)13-9-5-3-6-10-13/h3-12,23H,2H2,1H3
InChIKeyJHZHLQANENNEJX-UHFFFAOYSA-N
XLogP1.99
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate?
The IUPAC name of ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate (CID 137288114) is ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate.
What is the SMILES notation for ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate?
The canonical SMILES for ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate is CCOC(=O)C(=[N+]=[N-])C(O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate?
The InChIKey is JHZHLQANENNEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-24-17(22)15(20-19)18(23,14-11-7-4-8-12-14)16(21)13-9-5-3-6-10-13/h3-12,23H,2H2,1H3.
What are the key properties of ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate?
ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate has a molecular weight of 324.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate is sourced from PubChem (CID 137288114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).