chempirical

Adapalene

C28H28O3CAS 106685-40-9412.53 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidEther

Properties

Molecular formula
C28H28O3
Molar mass
412.53 g/mol
Exact mass
412.2038 Da
Melting point
320–322 °C
logP
6.68Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Identifiers

CAS number
106685-40-9
SMILES
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey
LZCDAPDGXCYOEH-UHFFFAOYSA-N
InChI
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)

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

Names and synonyms

11 names
  • 2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-
  • 6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic acid
  • CD 271
  • Differin
  • 6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylic acid
  • Differin gel
  • 6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthoic acid
  • CD 271 (pharmaceutical)
  • Aclene gel
  • Aclene
  • 6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid

Work with Adapalene

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

Methyl 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylate106685-41-074 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-553 % similar 3′,4′-Dimethoxy[1,1′-biphenyl]-4-carboxylic acid122294-10-450 % similar 2-(1-Adamantyl)-4-bromoanisole104224-63-748 % similar 6-Methoxy-2-naphthoic acid2471-70-748 % similar Veratric acid93-07-248 % similar 3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxylic acid676348-31-547 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-146 % similar

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

Elsewhere

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