ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate

C18H18N2O3 — CID 54357705

IUPACethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(/N=N/c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-3-23-18(22)16(17(21)14-7-5-4-6-8-14)20-19-15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3/b20-19+
InChIKeyUKHAIEOVNQZYDJ-FMQUCBEESA-N
MW310.35 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate

ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate (PubChem CID 54357705) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
PubChem CID54357705
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(/N=N/c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-3-23-18(22)16(17(21)14-7-5-4-6-8-14)20-19-15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3/b20-19+
InChIKeyUKHAIEOVNQZYDJ-FMQUCBEESA-N
XLogP3.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-3-oxo-2-phenyldiazenyl-3-pyridin-4-ylpropanoate
CID 98572424
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
CID 98564761
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-chloro-2-[(4-fluorophenyl)diazenyl]acetate
CID 54515851
ethyl benzoate;toluene
CID 23150750
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate (CID 54357705) is ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate is CCOC(=O)C(/N=N/c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate?
The InChIKey is UKHAIEOVNQZYDJ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-23-18(22)16(17(21)14-7-5-4-6-8-14)20-19-15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3/b20-19+.
What are the key properties of ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate?
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 54357705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).