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2403-30-7 molecular structure
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(2E)-1-(4-aminophenyl)-3-phenylprop-2-en-1-one

ChemBase ID: 36197
Molecular Formular: C15H13NO
Molecular Mass: 223.26982
Monoisotopic Mass: 223.09971404
SMILES and InChIs

SMILES:
C(=C\c1ccccc1)/C(=O)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)C(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C15H13NO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H,16H2/b11-6+
InChIKey:
VEKSFLTVXIEEAX-IZZDOVSWSA-N

Cite this record

CBID:36197 http://www.chembase.cn/molecule-36197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-(4-aminophenyl)-3-phenylprop-2-en-1-one
IUPAC Traditional name
(2E)-1-(4-aminophenyl)-3-phenylprop-2-en-1-one
Synonyms
(2E)-1-(4-Aminophenyl)-3-phenylprop-2-en-1-one
CAS Number
2403-30-7
MDL Number
MFCD00503072
PubChem SID
160999504
PubChem CID
5354071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038981 external link Add to cart Please log in.
Data Source Data ID
PubChem 5354071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.406593  H Acceptors
H Donor LogD (pH = 5.5) 3.0594957 
LogD (pH = 7.4) 3.0613754  Log P 3.0613995 
Molar Refractivity 71.5774 cm3 Polarizability 26.511896 Å3
Polar Surface Area 43.09 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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