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164238400 molecular structure
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ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

ChemBase ID: 182490
Molecular Formular: C23H22O7
Molecular Mass: 410.41658
Monoisotopic Mass: 410.13655304
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)c1cc2c(OCCCO2)cc1
Canonical SMILES:
CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
InChI:
InChI=1S/C23H22O7/c1-3-26-21(24)13-29-16-6-7-17-19(12-16)30-14(2)22(23(17)25)15-5-8-18-20(11-15)28-10-4-9-27-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKey:
WQRZNGNGBGKNEC-UHFFFAOYSA-N

Cite this record

CBID:182490 http://www.chembase.cn/molecule-182490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
IUPAC Traditional name
ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate
PubChem SID
164238400
PubChem CID
1548223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1548223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9357474  LogD (pH = 7.4) 2.9357474 
Log P 2.9357474  Molar Refractivity 109.4476 cm3
Polarizability 42.09931 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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INTERNET

INTERNET

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