ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate

C16H18N2O4 — CID 101193448

IUPACethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CC(CC(C)=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)15(18-17)14(20)10-13(9-11(2)19)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyQHNKGMTZMMBRIK-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.94
Rot. Bonds8

About ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate

ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate (PubChem CID 101193448) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
PubChem CID101193448
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CC(CC(C)=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)15(18-17)14(20)10-13(9-11(2)19)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyQHNKGMTZMMBRIK-UHFFFAOYSA-N
XLogP1.94
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
CID 100934339
ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
CID 71335274
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate?
The IUPAC name of ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate (CID 101193448) is ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate.
What is the SMILES notation for ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate?
The canonical SMILES for ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate is CCOC(=O)C(=[N+]=[N-])C(=O)CC(CC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate?
The InChIKey is QHNKGMTZMMBRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-16(21)15(18-17)14(20)10-13(9-11(2)19)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate?
ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate has a molecular weight of 302.33 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate is sourced from PubChem (CID 101193448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).