Home > Compound List > Compound details
MFCD00125149 molecular structure
click picture or here to close

methyl 3-(2,6-dichlorophenyl)-5-{[(2,6-dichloropyridin-4-yl)formohydrazido]carbonyl}-1,2-oxazole-4-carboxylate

ChemBase ID: 84396
Molecular Formular: C18H10Cl4N4O5
Molecular Mass: 504.1078
Monoisotopic Mass: 501.94053016
SMILES and InChIs

SMILES:
n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NNC(=O)c1cc(Cl)nc(c1)Cl
InChI:
InChI=1S/C18H10Cl4N4O5/c1-30-18(29)13-14(12-8(19)3-2-4-9(12)20)26-31-15(13)17(28)25-24-16(27)7-5-10(21)23-11(22)6-7/h2-6H,1H3,(H,24,27)(H,25,28)
InChIKey:
KSGKPGHCLSIEAX-UHFFFAOYSA-N

Cite this record

CBID:84396 http://www.chembase.cn/molecule-84396.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2,6-dichlorophenyl)-5-{[(2,6-dichloropyridin-4-yl)formohydrazido]carbonyl}-1,2-oxazole-4-carboxylate
IUPAC Traditional name
methyl 3-(2,6-dichlorophenyl)-5-{[(2,6-dichloropyridin-4-yl)formohydrazido]carbonyl}-1,2-oxazole-4-carboxylate
Synonyms
methyl 3-(2,6-dichlorophenyl)-5-({2-[(2,6-dichloro-4-pyridyl)carbonyl]hydrazino}carbonyl)isoxazole-4-carboxylate
MDL Number
MFCD00125149
PubChem SID
162071512
PubChem CID
2782037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27266 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.912259  H Acceptors
H Donor LogD (pH = 5.5) 4.0485697 
LogD (pH = 7.4) 4.048453  Log P 4.048571 
Molar Refractivity 115.9667 cm3 Polarizability 44.06244 Å3
Polar Surface Area 123.42 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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