Isoxadifen-ethyl

C₁₈H₁₇NO₃CAS 163520-33-0295.34 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₁₇NO₃
Molar mass: 295.34 g/mol
Exact mass: 295.1208 Da
Melting point: 87–88 °C
logP: 3.27Crippen estimate
Polar surface area: 47.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-694-00-X), via PubChem.

Precautionary statements

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

163520-33-0

SMILES

CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1

InChIKey

MWKVXOJATACCCH-UHFFFAOYSA-N

InChI

InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3

Weigh it out

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

Names and synonyms

4 names

3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester
HOE 122006
AE-F 122006
Isoxadifen ethyl ester

Work with Isoxadifen-ethyl

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

Ethyl benzoylformate1603-79-847 % similar 1-Phenyl-3-carbethoxy-5-pyrazolone89-33-846 % similar Ethyl 2-phenylisobutyrate2901-13-544 % similar Diethyl benzylidenemalonate5292-53-544 % similar Ethyl oxanilate1457-85-843 % similar (Alpha,alpha-difluoro)phenylacetic acid ethyl ester2248-46-643 % similar Ethyl benzilate52182-15-743 % similar Ethyl α,α-dichlorobenzeneacetate5317-66-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-1-Benzoyl-4-phenyl-L-proline120851-71-0 Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate37033-95-7 Indobufen63610-08-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook