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130263-10-4 molecular structure
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1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one

ChemBase ID: 306145
Molecular Formular: C16H17NO4
Molecular Mass: 287.31048
Monoisotopic Mass: 287.11575803
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/C(=O)N1CCC=CC1=O)OC)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)N2CCC=CC2=O)ccc1OC
InChI:
InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3/b9-7+
InChIKey:
GZWWKXIXYHBDDX-VQHVLOKHSA-N

Cite this record

CBID:306145 http://www.chembase.cn/molecule-306145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one
IUPAC Traditional name
1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2-one
Synonyms
3'-Demethoxypiplartine
CAS Number
130263-10-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02887
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.765062  H Acceptors
H Donor LogD (pH = 5.5) 1.8954806 
LogD (pH = 7.4) 1.8954806  Log P 1.8954806 
Molar Refractivity 80.8607 cm3 Polarizability 30.247221 Å3
Polar Surface Area 55.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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