chempirical

Isrib

C22H24Cl2N2O4CAS 548470-11-7451.34 g/mol

Open in Covalent MOL file
NHOOClHNOOCl
AmideAryl halideEther

Properties

Molecular formula
C22H24Cl2N2O4
Molar mass
451.34 g/mol
Exact mass
450.1113 Da
logP
3.99Crippen estimate
Polar surface area
76.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
548470-11-7
SMILES
C1CC(CCC1NC(=O)COC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)Cl
InChIKey
HJGMCDHQPXTGAV-UHFFFAOYSA-N
InChI
InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)

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Names and synonyms

1 names
  • 2-(4-Chlorophenoxy)-N-(4-(2-(4-chlorophenoxy)acetamido)cyclohexyl)acetamide

Work with Isrib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N,N′-trans-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide]1597403-47-8Defined stereoisomer

Similar compounds

4-Chlorophenoxyacetic acid122-88-351 % similar Sc-396658924416-43-348 % similar Sodium p-chlorophenoxyacetate13730-98-848 % similar 6-Chloro-2H-1,4-benzoxazin-3(4H)-one7652-29-143 % similar Bis(p-chlorophenoxy)methane555-89-543 % similar 3-(4-Chlorophenoxy)propanoic acid3284-79-542 % similar 4-Fluorophenoxyacetic acid hydrazide1737-62-841 % similar Alpha,4-Dichloroanisole21151-56-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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