chempirical

Theofibrate

C19H21ClN4O5CAS 54504-70-0420.85 g/mol

Open in Covalent MOL file
NONNOOOClNO
Aryl halideEsterEther

Properties

Molecular formula
C19H21ClN4O5
Molar mass
420.85 g/mol
Exact mass
420.1200 Da
Melting point
133–135 °C
logP
1.49Crippen estimate
Polar surface area
97.3 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Identifiers

CAS number
54504-70-0
SMILES
Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey
KYAKGJDISSNVPZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

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Names and synonyms

8 names
  • Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
  • ML 1024
  • Etofylline clofibrate
  • Duolip
  • Etophylline clofibrate
  • Ethophylline clofibrate
  • NSC 234348
  • 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Work with Theofibrate

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

Similar compounds

Etofylline519-37-948 % similar Clofibrate637-07-047 % similar Acefylline652-37-946 % similar Doxofylline69975-86-645 % similar Etofibrate31637-97-544 % similar Proxyphylline603-00-942 % similar Diprophylline479-18-540 % similar Caffeine58-08-239 % similar

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

Elsewhere

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