ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate

C18H16N2O3 — CID 170698864

IUPACethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16N2O3/c1-3-23-18(22)16(20-19)14-6-4-5-7-15(14)17(21)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyWJKGPDKDDYVZDC-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.81
Rot. Bonds5

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

ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate (PubChem CID 170698864) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate
PubChem CID170698864
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16N2O3/c1-3-23-18(22)16(20-19)14-6-4-5-7-15(14)17(21)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyWJKGPDKDDYVZDC-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[(1Z)-1-acetoxyimino-3-(3-methylbut-2-enyl)-4-oxo-2-naphthyl] acetate
CID 9579445
Methyl 2-([1,1'-biphenyl]-4-yl)-2-diazoacetate
CID 101156966
Methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate
CID 137292064
Methyl 2-diazo-2-(2-phenylphenyl)acetate
CID 101809641
Ethyl 2-(2-benzoylphenyl)-2-diazoacetate
CID 102221731
Ethyl 2-diazo-3-naphthalen-2-yl-3-oxopropanoate
CID 150852523
Ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate
CID 170698866
Ethyl 2-(2-benzoylphenyl)acetate
CID 15657579
Methyl 2-diazo-3-[2-[[2-(2-diazo-3-methoxy-3-oxopropanoyl)phenyl]methyl]phenyl]-3-oxopropanoate
CID 76181920
Ethyl 2-diazo-3-[2-(3-methylbenzoyl)phenyl]-3-oxopropanoate
CID 101578609
Ethyl 2-diazo-3-[2-(2-methylbenzoyl)phenyl]-3-oxopropanoate
CID 101578611
methyl (2E)-2-(benzhydrylidenehydrazinylidene)-3-(4-methylbenzoyl)-4-oxobut-3-enoate
CID 101736505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate?
The IUPAC name of ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate (CID 170698864) is ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate is CCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate?
The InChIKey is WJKGPDKDDYVZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-3-23-18(22)16(20-19)14-6-4-5-7-15(14)17(21)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate?
ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate has a molecular weight of 308.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[2-(4-methylbenzoyl)phenyl]acetate is sourced from PubChem (CID 170698864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).