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401639-34-7 molecular structure
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3-oxo-N-[4-(propan-2-yl)phenyl]butanamide

ChemBase ID: 257381
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C)Nc1ccc(cc1)C(C)C
Canonical SMILES:
O=C(Nc1ccc(cc1)C(C)C)CC(=O)C
InChI:
InChI=1S/C13H17NO2/c1-9(2)11-4-6-12(7-5-11)14-13(16)8-10(3)15/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKey:
IGGMEQJQILNDHO-UHFFFAOYSA-N

Cite this record

CBID:257381 http://www.chembase.cn/molecule-257381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-N-[4-(propan-2-yl)phenyl]butanamide
IUPAC Traditional name
N-(4-isopropylphenyl)-3-oxobutanamide
Synonyms
N-(4-isopropylphenyl)-3-oxobutanamide
CAS Number
401639-34-7
MDL Number
MFCD01001273
PubChem SID
164313291
PubChem CID
955518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39312 external link Add to cart Please log in.
Data Source Data ID
PubChem 955518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.796948  H Acceptors
H Donor LogD (pH = 5.5) 2.677817 
LogD (pH = 7.4) 2.6776454  Log P 2.6778193 
Molar Refractivity 65.007 cm3 Polarizability 24.40674 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
68 - 70°C expand Show data source
Hydrophobicity(logP)
2.229 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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