Home > Compound List > Compound details
164256226 molecular structure
click picture or here to close

(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate

ChemBase ID: 200316
Molecular Formular: C21H21NO6
Molecular Mass: 383.39454
Monoisotopic Mass: 383.1368874
SMILES and InChIs

SMILES:
n1c(c(cc2c1ccc(c2)C)COC(=O)c1cc(c(c(c1)OC)OC)OC)O
Canonical SMILES:
COc1cc(cc(c1OC)OC)C(=O)OCc1cc2cc(C)ccc2nc1O
InChI:
InChI=1S/C21H21NO6/c1-12-5-6-16-13(7-12)8-15(20(23)22-16)11-28-21(24)14-9-17(25-2)19(27-4)18(10-14)26-3/h5-10H,11H2,1-4H3,(H,22,23)
InChIKey:
OMLBXKSYBLCOBF-UHFFFAOYSA-N

Cite this record

CBID:200316 http://www.chembase.cn/molecule-200316.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate
IUPAC Traditional name
(2-hydroxy-6-methylquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate
PubChem SID
164256226
PubChem CID
1425281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1425281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.255485  H Acceptors
H Donor LogD (pH = 5.5) 4.1900916 
LogD (pH = 7.4) 4.1900897  Log P 4.1901503 
Molar Refractivity 103.3424 cm3 Polarizability 40.876644 Å3
Polar Surface Area 87.11 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