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164256110 molecular structure
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methyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

ChemBase ID: 200200
Molecular Formular: C22H20O6
Molecular Mass: 380.3906
Monoisotopic Mass: 380.12598836
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
InChI:
InChI=1S/C22H20O6/c1-13(2)12-26-17-9-10-18-19(11-17)27-14(3)21(20(18)23)28-16-7-5-15(6-8-16)22(24)25-4/h5-11H,1,12H2,2-4H3
InChIKey:
MZIIEAXRAUVXFY-UHFFFAOYSA-N

Cite this record

CBID:200200 http://www.chembase.cn/molecule-200200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
IUPAC Traditional name
methyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate
PubChem SID
164256110
PubChem CID
1757125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.248998  LogD (pH = 7.4) 4.248998 
Log P 4.248998  Molar Refractivity 105.2677 cm3
Polarizability 39.94392 Å3 Polar Surface Area 71.06 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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