chempirical

Difenacoum

C31H24O3CAS 56073-07-5444.53 g/mol

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OOHO
Phenol

Properties

Molecular formula
C31H24O3
Molar mass
444.53 g/mol
Exact mass
444.1725 Da
Melting point
228–232 °C
logP
7.03Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
56073-07-5
SMILES
O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21
InChIKey
FVQITOLOYMWVFU-UHFFFAOYSA-N
InChI
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 2H-1-Benzopyran-2-one, 3-(3-[1,1′-biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-
  • 3-(3-[1,1′-Biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzopyran-2-one
  • Neosorexa
  • Diphenacoum
  • Ratak

Work with Difenacoum

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

Brodifacoum56073-10-086 % similar Flocoumafen90035-08-864 % similar Coumatetralyl5836-29-359 % similar Bromadiolone28772-56-758 % similar Phenprocoumon435-97-253 % similar (-)-Warfarin5543-57-749 % similar (±)-Warfarin81-81-249 % similar Coumachlor81-82-346 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia