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164266186 molecular structure
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(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,5-dimethoxybenzoate

ChemBase ID: 210276
Molecular Formular: C28H22O7
Molecular Mass: 470.47008
Monoisotopic Mass: 470.13655304
SMILES and InChIs

SMILES:
C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc(cc(c1)OC)OC)cc2
Canonical SMILES:
COc1cc(OC)cc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
InChI:
InChI=1S/C28H22O7/c1-16-18(10-17-6-4-5-7-24(17)33-16)13-26-27(29)23-9-8-20(15-25(23)35-26)34-28(30)19-11-21(31-2)14-22(12-19)32-3/h4-16H,1-3H3/b26-13-
InChIKey:
WEZVXOOBHREKHT-ZMFRSBBQSA-N

Cite this record

CBID:210276 http://www.chembase.cn/molecule-210276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,5-dimethoxybenzoate
IUPAC Traditional name
(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 3,5-dimethoxybenzoate
PubChem SID
164266186
PubChem CID
16403214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.815654  LogD (pH = 7.4) 4.815654 
Log P 4.815654  Molar Refractivity 130.7716 cm3
Polarizability 49.53833 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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