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164251390 molecular structure
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3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

ChemBase ID: 195480
Molecular Formular: C24H18O7
Molecular Mass: 418.39552
Monoisotopic Mass: 418.10525292
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)cc2)Oc1cc(OC)ccc1
Canonical SMILES:
COc1ccc(cc1)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)OC
InChI:
InChI=1S/C24H18O7/c1-27-16-8-6-15(7-9-16)24(26)31-19-10-11-20-21(13-19)29-14-22(23(20)25)30-18-5-3-4-17(12-18)28-2/h3-14H,1-2H3
InChIKey:
PIRFTSVHXOHNNJ-UHFFFAOYSA-N

Cite this record

CBID:195480 http://www.chembase.cn/molecule-195480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
IUPAC Traditional name
3-(3-methoxyphenoxy)-4-oxochromen-7-yl 4-methoxybenzoate
PubChem SID
164251390
PubChem CID
1522929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1522929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.572602  LogD (pH = 7.4) 4.572602 
Log P 4.572602  Molar Refractivity 112.2447 cm3
Polarizability 43.078815 Å3 Polar Surface Area 80.29 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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