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164256539 molecular structure
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(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl cyclohexanecarboxylate

ChemBase ID: 200629
Molecular Formular: C24H24O6
Molecular Mass: 408.44376
Monoisotopic Mass: 408.15728849
SMILES and InChIs

SMILES:
C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CCCCC1)cc2
Canonical SMILES:
COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CCCCC1
InChI:
InChI=1S/C24H24O6/c1-27-17-9-8-16(20(13-17)28-2)12-22-23(25)19-11-10-18(14-21(19)30-22)29-24(26)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3/b22-12-
InChIKey:
VDTBRCQVOCFMNX-UUYOSTAYSA-N

Cite this record

CBID:200629 http://www.chembase.cn/molecule-200629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl cyclohexanecarboxylate
IUPAC Traditional name
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl cyclohexanecarboxylate
PubChem SID
164256539
PubChem CID
1758402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.607695  LogD (pH = 7.4) 4.607695 
Log P 4.607695  Molar Refractivity 112.3073 cm3
Polarizability 43.2209 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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