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MFCD00276133 molecular structure
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3-(anthracen-9-yl)-1-(furan-2-yl)prop-2-en-1-one

ChemBase ID: 85079
Molecular Formular: C21H14O2
Molecular Mass: 298.33466
Monoisotopic Mass: 298.09937969
SMILES and InChIs

SMILES:
o1c(ccc1)C(=O)/C=C/c1c2c(cc3ccccc13)cccc2
Canonical SMILES:
O=C(c1ccco1)/C=C/c1c2ccccc2cc2c1cccc2
InChI:
InChI=1S/C21H14O2/c22-20(21-10-5-13-23-21)12-11-19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19/h1-14H
InChIKey:
QURKMPLWUBYYQJ-UHFFFAOYSA-N

Cite this record

CBID:85079 http://www.chembase.cn/molecule-85079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(anthracen-9-yl)-1-(furan-2-yl)prop-2-en-1-one
IUPAC Traditional name
3-(anthracen-9-yl)-1-(furan-2-yl)prop-2-en-1-one
Synonyms
3-(9-anthryl)-1-(2-furyl)prop-2-en-1-one
MDL Number
MFCD00276133
PubChem SID
162072195
PubChem CID
5712179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28031 external link Add to cart Please log in.
Data Source Data ID
PubChem 5712179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.667906  H Acceptors
H Donor LogD (pH = 5.5) 4.9295254 
LogD (pH = 7.4) 4.9295254  Log P 4.9295254 
Molar Refractivity 92.1683 cm3 Polarizability 37.39189 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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