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30764-23-9 molecular structure
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ethyl 4-(3-oxobutanamido)benzoate

ChemBase ID: 58789
Molecular Formular: C13H15NO4
Molecular Mass: 249.2625
Monoisotopic Mass: 249.10010797
SMILES and InChIs

SMILES:
C(=O)(CC(=O)Nc1ccc(cc1)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1ccc(cc1)NC(=O)CC(=O)C
InChI:
InChI=1S/C13H15NO4/c1-3-18-13(17)10-4-6-11(7-5-10)14-12(16)8-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKey:
WGVWLSNSCLVHLC-UHFFFAOYSA-N

Cite this record

CBID:58789 http://www.chembase.cn/molecule-58789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(3-oxobutanamido)benzoate
IUPAC Traditional name
ethyl 4-(3-oxobutanamido)benzoate
Synonyms
Ethyl 4-(acetoacetylamino)benzoate
CAS Number
30764-23-9
MDL Number
MFCD00435460
PubChem SID
162063552
PubChem CID
285611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 285611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.589897  H Acceptors
H Donor LogD (pH = 5.5) 1.7930915 
LogD (pH = 7.4) 1.792815  Log P 1.7930951 
Molar Refractivity 67.5901 cm3 Polarizability 25.259918 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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