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164256367 molecular structure
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(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

ChemBase ID: 200457
Molecular Formular: C28H22O7
Molecular Mass: 470.47008
Monoisotopic Mass: 470.13655304
SMILES and InChIs

SMILES:
c1(c(oc2c1cc(cc2)OCC)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(OC)ccc3)/O2)cc1
Canonical SMILES:
CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1cccc(c1)OC)/C3=O)c(o2)C
InChI:
InChI=1S/C28H22O7/c1-4-32-19-9-11-23-22(14-19)26(16(2)33-23)28(30)34-20-8-10-21-24(15-20)35-25(27(21)29)13-17-6-5-7-18(12-17)31-3/h5-15H,4H2,1-3H3/b25-13-
InChIKey:
MCUAKUPPBPTOIC-MXAYSNPKSA-N

Cite this record

CBID:200457 http://www.chembase.cn/molecule-200457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
IUPAC Traditional name
(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
PubChem SID
164256367
PubChem CID
1757923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2638597  LogD (pH = 7.4) 5.2638597 
Log P 5.2638597  Molar Refractivity 130.515 cm3
Polarizability 50.445732 Å3 Polar Surface Area 84.2 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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