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108132-05-4 molecular structure
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1-(4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

ChemBase ID: 84867
Molecular Formular: C18H18O5
Molecular Mass: 314.33252
Monoisotopic Mass: 314.11542368
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)O)/C=C/c1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)c2ccc(cc2)O)cc(c1OC)OC
InChI:
InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11,19H,1-3H3
InChIKey:
UTPDEDVSUZRNQN-UHFFFAOYSA-N

Cite this record

CBID:84867 http://www.chembase.cn/molecule-84867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
IUPAC Traditional name
1-(4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Synonyms
1-(4-Hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
trans-4'-Hydroxy-3,4,5-trimethoxychalcone
CAS Number
108132-05-4
MDL Number
MFCD00205557
PubChem SID
162071983
PubChem CID
5712118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27803 external link Add to cart Please log in.
Data Source Data ID
PubChem 5712118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.87322  H Acceptors
H Donor LogD (pH = 5.5) 3.1119232 
LogD (pH = 7.4) 2.9887803  Log P 3.1137462 
Molar Refractivity 88.2475 cm3 Polarizability 33.491676 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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