Home > Compound List > Compound details
164255933 molecular structure
click picture or here to close

(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl propanoate

ChemBase ID: 200023
Molecular Formular: C18H14O4
Molecular Mass: 294.30136
Monoisotopic Mass: 294.08920893
SMILES and InChIs

SMILES:
C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)CC)cc2
Canonical SMILES:
CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
InChI:
InChI=1S/C18H14O4/c1-2-17(19)21-13-8-9-14-15(11-13)22-16(18(14)20)10-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b16-10-
InChIKey:
XUPIZZLVOIGTDI-YBEGLDIGSA-N

Cite this record

CBID:200023 http://www.chembase.cn/molecule-200023.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl propanoate
IUPAC Traditional name
(2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl propanoate
PubChem SID
164255933
PubChem CID
1804764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1804764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.510071  LogD (pH = 7.4) 3.510071 
Log P 3.510071  Molar Refractivity 82.8056 cm3
Polarizability 31.535933 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle