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164266187 molecular structure
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(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

ChemBase ID: 210277
Molecular Formular: C24H16O6
Molecular Mass: 400.38024
Monoisotopic Mass: 400.09468823
SMILES and InChIs

SMILES:
C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
Canonical SMILES:
CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
InChI:
InChI=1S/C24H16O6/c1-14-16(11-15-5-2-3-6-19(15)28-14)12-22-23(25)18-9-8-17(13-21(18)30-22)29-24(26)20-7-4-10-27-20/h2-14H,1H3/b22-12-
InChIKey:
RPFIXSLQROBNSD-UUYOSTAYSA-N

Cite this record

CBID:210277 http://www.chembase.cn/molecule-210277.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 furan-2-carboxylate
IUPAC Traditional name
(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl furan-2-carboxylate
PubChem SID
164266187
PubChem CID
16403215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.191243  LogD (pH = 7.4) 4.191243 
Log P 4.191243  Molar Refractivity 110.2361 cm3
Polarizability 41.38272 Å3 Polar Surface Area 74.97 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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