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164256742 molecular structure
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(3E)-4-[6,7-dimethoxy-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one

ChemBase ID: 200832
Molecular Formular: C19H18N2O4
Molecular Mass: 338.35722
Monoisotopic Mass: 338.12665707
SMILES and InChIs

SMILES:
c1(c2c3c(nnc2/C=C/C(=O)C)cc(c(c3)OC)OC)oc(cc1)C
Canonical SMILES:
COc1cc2c(cc1OC)nnc(c2c1ccc(o1)C)/C=C/C(=O)C
InChI:
InChI=1S/C19H18N2O4/c1-11(22)5-7-14-19(16-8-6-12(2)25-16)13-9-17(23-3)18(24-4)10-15(13)21-20-14/h5-10H,1-4H3/b7-5+
InChIKey:
WEHHTBYCDXOFOS-FNORWQNLSA-N

Cite this record

CBID:200832 http://www.chembase.cn/molecule-200832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-[6,7-dimethoxy-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one
IUPAC Traditional name
(3E)-4-[6,7-dimethoxy-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one
PubChem SID
164256742
PubChem CID
5705378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5705378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.4326  H Acceptors
H Donor LogD (pH = 5.5) 2.4672418 
LogD (pH = 7.4) 2.468927  Log P 2.4689484 
Molar Refractivity 95.5517 cm3 Polarizability 37.957024 Å3
Polar Surface Area 74.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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