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C₂₈H₂₂Cl₃N₃O₅CAS 1418274-28-8586.85 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₂₈H₂₂Cl₃N₃O₅
Molar mass: 586.85 g/mol
Exact mass: 585.0625 Da
logP: 6.56Crippen estimate
Polar surface area: 108.9 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 8

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P260, P262, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, P501

Identifiers

CAS number

1418274-28-8

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl

InChIKey

KZSKGLFYQAYZCO-UHFFFAOYSA-N

InChI

InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

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

Elsewhere

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