2-Chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-1,4-naphthalenedione

C₂₂H₁₈Cl₂O₂CAS 153977-22-1385.28 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ketone Vinyl halide

Properties

Molecular formula: C₂₂H₁₈Cl₂O₂
Molar mass: 385.28 g/mol
Exact mass: 384.0684 Da
logP: 6.19Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: r, rin SMILES atom order

Identifiers

CAS number

153977-22-1

SMILES

O=C1C(Cl)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21

InChIKey

QUUMPHYEOKHOOW-CTYIDZIINA-N

InChI

InChI=1/C22H18Cl2O2/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)22(26)18-4-2-1-3-17(18)21(19)25/h1-4,9-13,15H,5-8H2/t13-,15-

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Names and synonyms

2 names

1,4-Naphthalenedione, 2-chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-
1,4-Naphthalenedione, 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-, trans-

Work with 2-Chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-1,4-naphthalenedione

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

Atovaquone95233-18-472 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-851 % similar 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-751 % similar Dichlone117-80-645 % similar Quinoclamine2797-51-539 % similar 3-(4-Chlorophenyl)pentanedioic acid35271-74-038 % similar (4-Chlorophenyl)cyclopropylmethanone6640-25-137 % similar Chlorophacinone3691-35-836 % similar

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

Elsewhere

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