Gw9508

C₂₂H₂₁NO₃CAS 885101-89-3347.41 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Secondary amine

Properties

Molecular formula: C₂₂H₂₁NO₃
Molar mass: 347.41 g/mol
Exact mass: 347.1521 Da
logP: 5.11Crippen estimate
Polar surface area: 58.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 8

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

885101-89-3

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O

InChIKey

DGENZVKCTGIDRZ-UHFFFAOYSA-N

InChI

InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)

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Work with Gw9508

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

3-Phenoxyphenylacetic acid32852-81-659 % similar 3-(3-Methoxyphenyl)propionic acid10516-71-953 % similar Phenylpropanoic acid501-52-052 % similar 3-(Trifluoromethoxy)hydrocinnamic acid168833-77-051 % similar 4-Phenoxyphenylacetic acid6328-74-149 % similar 3-(3-Methylphenyl)propionic acid3751-48-247 % similar 1,4-Benzenedipropanoic acid4251-21-245 % similar 3-(3-Aminophenyl)propionic acid1664-54-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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