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20784-60-5 molecular structure
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(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

ChemBase ID: 5144
Molecular Formular: C21H22O4
Molecular Mass: 338.39698
Monoisotopic Mass: 338.15180918
SMILES and InChIs

SMILES:
c1c(ccc(c1)O)/C=C/C(=O)c1c(O)cc(OC)c(c1)CC=C(C)C
Canonical SMILES:
COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O
InChI:
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
InChIKey:
ZUGCRBMNFSAUOC-YRNVUSSQSA-N

Cite this record

CBID:5144 http://www.chembase.cn/molecule-5144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Traditional name
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
bavachalcone
Synonyms
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4'-O-Methylbroussochalcone B
CAS Number
20784-60-5
PubChem SID
99443971
160968574
PubChem CID
5321765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP01174 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 7.068483 
H Acceptors H Donor
LogD (pH = 5.5) 5.4926023  LogD (pH = 7.4) 5.0067425 
Log P 5.5040903  Molar Refractivity 101.5448 cm3
Polarizability 38.02248 Å3
Solubility (Water) 3.22e-03 g/l  Log P 4.49 
LOG S -5.02 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB07500 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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