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164265943 molecular structure
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7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

ChemBase ID: 210033
Molecular Formular: C27H18O7
Molecular Mass: 454.42762
Monoisotopic Mass: 454.10525292
SMILES and InChIs

SMILES:
c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)c1ccc(cc1)OC)cc2
Canonical SMILES:
COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
InChI:
InChI=1S/C27H18O7/c1-31-18-8-6-16(7-9-18)23(28)15-32-19-10-11-20-21(14-26(29)33-25(20)13-19)22-12-17-4-2-3-5-24(17)34-27(22)30/h2-14H,15H2,1H3
InChIKey:
MIRCWDLLQLUBOT-UHFFFAOYSA-N

Cite this record

CBID:210033 http://www.chembase.cn/molecule-210033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
IUPAC Traditional name
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-(2-oxochromen-3-yl)chromen-2-one
PubChem SID
164265943
PubChem CID
1789376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1789376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.864805  H Acceptors
H Donor LogD (pH = 5.5) 3.825681 
LogD (pH = 7.4) 3.825681  Log P 3.825681 
Molar Refractivity 123.5602 cm3 Polarizability 47.191254 Å3
Polar Surface Area 88.13 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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