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67029-87-2 molecular structure
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1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione

ChemBase ID: 186687
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
c1(C(=O)CC(=O)c2ccccc2)c(ccc(c1)OC)O
Canonical SMILES:
COc1ccc(c(c1)C(=O)CC(=O)c1ccccc1)O
InChI:
InChI=1S/C16H14O4/c1-20-12-7-8-14(17)13(9-12)16(19)10-15(18)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
InChIKey:
BLZXDUVTDYZVNJ-UHFFFAOYSA-N

Cite this record

CBID:186687 http://www.chembase.cn/molecule-186687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione
IUPAC Traditional name
1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione
Synonyms
1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione
CAS Number
67029-87-2
MDL Number
MFCD20502998
PubChem SID
164242597
PubChem CID
776118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 776118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.312366  H Acceptors
H Donor LogD (pH = 5.5) 3.3660204 
LogD (pH = 7.4) 3.3579457  Log P 3.3661242 
Molar Refractivity 75.0661 cm3 Polarizability 28.674915 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Rotamers & Tautomers expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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