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84873-15-4 molecular structure
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2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

ChemBase ID: 306112
Molecular Formular: C18H18O5
Molecular Mass: 314.33252
Monoisotopic Mass: 314.11542368
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/C(=O)OCCc1ccc(cc1)O)O)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)OCCc2ccc(cc2)O)ccc1O
InChI:
InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
InChIKey:
JMSFLLZUCIXALN-WEVVVXLNSA-N

Cite this record

CBID:306112 http://www.chembase.cn/molecule-306112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
IUPAC Traditional name
2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms
p-Hydroxyphenethyl trans-ferulate
CAS Number
84873-15-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02840
Data Source Data ID Price
BioBioPha
BBP02840 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.347661  H Acceptors
H Donor LogD (pH = 5.5) 3.7635849 
LogD (pH = 7.4) 3.7587924  Log P 3.7636461 
Molar Refractivity 87.6216 cm3 Polarizability 33.454063 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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