Licofelone

C₂₃H₂₂ClNO₂CAS 156897-06-2379.88 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₂₃H₂₂ClNO₂
Molar mass: 379.88 g/mol
Exact mass: 379.1339 Da
Melting point: 156–157 °C
logP: 5.68Crippen estimate
Polar surface area: 42.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

156897-06-2

SMILES

CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1

InChIKey

UAWXGRJVZSAUSZ-UHFFFAOYSA-N

InChI

InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

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Names and synonyms

4 names

1H-Pyrrolizine-5-acetic acid, 6-(4-chlorophenyl)-2,3-dihydro-2,2-dimethyl-7-phenyl-
6-(4-Chlorophenyl)-2,3-dihydro-2,2-dimethyl-7-phenyl-1H-pyrrolizine-5-acetic acid
ML 3000
[2,2-Dimethyl-6-(4-chlorophenyl)-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid

Work with Licofelone

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

(4-Chlorophenyl)acetic acid1878-66-640 % similar Felbinac5728-52-939 % similar 2-(2-(4-Chlorophenoxy)phenyl)acetic acid25563-04-637 % similar Clofibric acid882-09-736 % similar (3-Chlorophenyl)acetic acid1878-65-535 % similar 4-Chloro-β,β-bis(4-chlorophenyl)benzenepropanoic acid2168-06-135 % similar Phenylacetic acid103-82-234 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-334 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook