methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate

C18H16N2O3 — CID 135978831

IUPACmethyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-18(13-9-5-3-6-10-13,14-11-7-4-8-12-14)16(21)15(20-19)17(22)23-2/h3-12H,1-2H3
InChIKeyRGCKVXRXWPULQG-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.41
Rot. Bonds5

About methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate

methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate (PubChem CID 135978831) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
PubChem CID135978831
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-18(13-9-5-3-6-10-13,14-11-7-4-8-12-14)16(21)15(20-19)17(22)23-2/h3-12H,1-2H3
InChIKeyRGCKVXRXWPULQG-UHFFFAOYSA-N
XLogP2.41
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-oxo-3,3-diphenylbutanoate
CID 44668509
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 102169704
methyl 3-fluoro-2-oxo-3,3-diphenylpropanoate
CID 134916444
methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 136954430
methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate
CID 137288120
methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
CID 101171958
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
6-O-tert-butyl 1-O-methyl (4S)-2-diazo-3-oxo-4-(phenylcarbamoylamino)hexanedioate
CID 102278431
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
2-methoxy-2-oxoacetic acid;toluene
CID 159263355

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate?
The IUPAC name of methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate (CID 135978831) is methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate.
What is the SMILES notation for methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate?
The canonical SMILES for methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate is COC(=O)C(=[N+]=[N-])C(=O)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate?
The InChIKey is RGCKVXRXWPULQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-18(13-9-5-3-6-10-13,14-11-7-4-8-12-14)16(21)15(20-19)17(22)23-2/h3-12H,1-2H3.
What are the key properties of methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate?
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate has a molecular weight of 308.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate is sourced from PubChem (CID 135978831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).