Home > Compound List > Compound details
164280553 molecular structure
click picture or here to close

(4E)-N-cyclooctyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224643
Molecular Formular: C25H35NO5
Molecular Mass: 429.5491
Monoisotopic Mass: 429.25152323
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CCCCCCC1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NC2CCCCCCC2)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C25H35NO5/c1-16(12-14-21(27)26-18-9-7-5-4-6-8-10-18)11-13-19-23(28)22-20(15-31-25(22)29)17(2)24(19)30-3/h11,18,28H,4-10,12-15H2,1-3H3,(H,26,27)/b16-11+
InChIKey:
YEOTYHVDHISXHR-LFIBNONCSA-N

Cite this record

CBID:224643 http://www.chembase.cn/molecule-224643.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-cyclooctyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
IUPAC Traditional name
(4E)-N-cyclooctyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280553
PubChem CID
52905172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758772  H Acceptors
H Donor LogD (pH = 5.5) 5.6327085 
LogD (pH = 7.4) 5.630857  Log P 5.6327386 
Molar Refractivity 122.1685 cm3 Polarizability 46.76714 Å3
Polar Surface Area 84.86 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

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