ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate

C19H16N2O4 — CID 154710226

IUPACethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16N2O4/c1-3-25-19(24)16(21-20)18(23)15-7-5-4-6-14(15)17(22)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeySSIVVBFKLOYREJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.64
Rot. Bonds6

About ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate

ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate (PubChem CID 154710226) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate
PubChem CID154710226
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Nameethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16N2O4/c1-3-25-19(24)16(21-20)18(23)15-7-5-4-6-14(15)17(22)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeySSIVVBFKLOYREJ-UHFFFAOYSA-N
XLogP2.64
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.64
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

(1Z)-2-Diazonio-3-methoxy-3-oxo-1-phenylprop-1-en-1-olate
CID 3755895
Ethyl 2-diazo-3-(2-fluorophenyl)-3-oxopropanoate
CID 76818128
Ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 137015078
Acetic acid, benzoyldiazo-, ethyl ester
CID 605325
Diethyl 2-(2-benzoylbenzoyl)propanedioate
CID 282445
2-(Biphenyl-4-carbonyl)-3-oxo-butyric acid ethyl ester
CID 2756667
Methyl 2-diazo-3-oxo-4,4-diphenylpentanoate
CID 76178802
Ethyl 2-(2-benzoylphenyl)-2-diazoacetate
CID 102221731
Ethyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 102321109
Ethyl 2-diazo-3-naphthalen-1-yl-3-oxopropanoate
CID 102321113
Methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
Ethyl 2-diazo-3-naphthalen-2-yl-3-oxopropanoate
CID 150852523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate (CID 154710226) is ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)c1ccccc1C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate?
The InChIKey is SSIVVBFKLOYREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-3-25-19(24)16(21-20)18(23)15-7-5-4-6-14(15)17(22)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate?
ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate has a molecular weight of 336.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-[2-(4-methylbenzoyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 154710226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).