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66648-44-0 molecular structure
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(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

ChemBase ID: 305689
Molecular Formular: C18H19NO5
Molecular Mass: 329.34716
Monoisotopic Mass: 329.12632271
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/C(=O)NCC(c1ccc(cc1)O)O)O)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)NCC(c2ccc(cc2)O)O)ccc1O
InChI:
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
InChIKey:
VJSCHQMOTSXAKB-YCRREMRBSA-N

Cite this record

CBID:305689 http://www.chembase.cn/molecule-305689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
IUPAC Traditional name
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Synonyms
N-Feruloyloctopamine
CAS Number
66648-44-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02268
Data Source Data ID Price
BioBioPha
BBP02268 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.330861  H Acceptors
H Donor LogD (pH = 5.5) 1.8820918 
LogD (pH = 7.4) 1.8771122  Log P 1.882156 
Molar Refractivity 90.7789 cm3 Polarizability 34.522724 Å3
Polar Surface Area 99.02 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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PATENTS

PATENTS

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