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164266181 molecular structure
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1-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-9H-xanthen-9-one

ChemBase ID: 210271
Molecular Formular: C22H16O6
Molecular Mass: 376.35884
Monoisotopic Mass: 376.09468823
SMILES and InChIs

SMILES:
c12c(=O)c3c(oc1cc(cc2O)OCC(=O)c1ccc(cc1)OC)cccc3
Canonical SMILES:
COc1ccc(cc1)C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
InChI:
InChI=1S/C22H16O6/c1-26-14-8-6-13(7-9-14)18(24)12-27-15-10-17(23)21-20(11-15)28-19-5-3-2-4-16(19)22(21)25/h2-11,23H,12H2,1H3
InChIKey:
PYWOFTSVPNXJRF-UHFFFAOYSA-N

Cite this record

CBID:210271 http://www.chembase.cn/molecule-210271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-9H-xanthen-9-one
IUPAC Traditional name
1-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]xanthen-9-one
PubChem SID
164266181
PubChem CID
6216823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.522158  H Acceptors
H Donor LogD (pH = 5.5) 4.2229137 
LogD (pH = 7.4) 4.2197156  Log P 4.2229548 
Molar Refractivity 101.6253 cm3 Polarizability 39.11851 Å3
Polar Surface Area 82.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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