Adapalene methyl ester

C₂₉H₃₀O₃CAS 106685-41-0426.56 g/mol

Open in Covalent MOL file

Ester Ether

Properties

Molecular formula: C₂₉H₃₀O₃
Molar mass: 426.56 g/mol
Exact mass: 426.2195 Da
Melting point: 221–222 °C
logP: 6.77Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation97.5% of notifiers
H319 Causes serious eye irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

106685-41-0

SMILES

COC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1

InChIKey

PGXNMQBGOVUZNC-UHFFFAOYSA-N

InChI

InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3

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Names and synonyms

3 names

Methyl 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylate
2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-, methyl ester
Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate

Work with Adapalene methyl ester

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

Adapalene106685-40-974 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-349 % similar 2-(1-Adamantyl)-4-bromoanisole104224-63-748 % similar Methyl 3,4-dimethoxybenzoate2150-38-148 % similar Methyl 3-amino-4-methoxybenzoate24812-90-645 % similar Methyl 2-naphthoate2459-25-845 % similar Methyl 3-iodo-4-methoxybenzoate35387-93-044 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-444 % similar

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

Elsewhere

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