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4803-74-1 molecular structure
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(2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-2,3-dihydro-1H-inden-1-one

ChemBase ID: 293614
Molecular Formular: C17H15NO3
Molecular Mass: 281.3059
Monoisotopic Mass: 281.10519335
SMILES and InChIs

SMILES:
O=C1/C(=C/c2ccncc2)/Cc2c1cc(OC)c(OC)c2
Canonical SMILES:
COc1cc2c(cc1OC)C/C(=C\c1ccncc1)/C2=O
InChI:
InChI=1S/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3/b13-7+
InChIKey:
SUVQWDLUAIFZKM-NTUHNPAUSA-N

Cite this record

CBID:293614 http://www.chembase.cn/molecule-293614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
(2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
Synonyms
5,6-Dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1H-inden-1-one
CAS Number
4803-74-1
PubChem SID
180679145
PubChem CID
11572727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33752 Please log in.
Data Source Data ID
PubChem 11572727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2353837  LogD (pH = 7.4) 2.3561394 
Log P 2.3579876  Molar Refractivity 80.6416 cm3
Polarizability 30.573917 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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