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164256677 molecular structure
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(4E)-6-(4-ethoxyphenyl)-8-methoxy-N-(3-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

ChemBase ID: 200767
Molecular Formular: C27H27NO4
Molecular Mass: 429.50758
Monoisotopic Mass: 429.19400835
SMILES and InChIs

SMILES:
c12c(/c(=N/c3cc(OC)ccc3)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
Canonical SMILES:
CCOc1ccc(cc1)c1c/c(=N\c2cccc(c2)OC)/c2c(c(c1)OC)c(oc2C)C
InChI:
InChI=1S/C27H27NO4/c1-6-31-22-12-10-19(11-13-22)20-14-24(28-21-8-7-9-23(16-21)29-4)26-17(2)32-18(3)27(26)25(15-20)30-5/h7-16H,6H2,1-5H3/b28-24+
InChIKey:
ZSBQDQMACFWTLQ-ZZIIXHQDSA-N

Cite this record

CBID:200767 http://www.chembase.cn/molecule-200767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-6-(4-ethoxyphenyl)-8-methoxy-N-(3-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
IUPAC Traditional name
(4E)-6-(4-ethoxyphenyl)-8-methoxy-N-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]furan-4-imine
PubChem SID
164256677
PubChem CID
1805483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0620522  LogD (pH = 7.4) 5.062066 
Log P 5.0620666  Molar Refractivity 131.3915 cm3
Polarizability 48.15591 Å3 Polar Surface Area 53.19 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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