(S)-3-[4-(2-Chlor-5-iod-benzyl)-phenoxy]-tetrahydro-furan

C₁₇H₁₆ClIO₂CAS 915095-94-2414.67 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₁₇H₁₆ClIO₂
Molar mass: 414.67 g/mol
Exact mass: 413.9884 Da
logP: 4.70Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

915095-94-2

SMILES

Clc1ccc(I)cc1Cc1ccc(O[C@H]2CCOC2)cc1

InChIKey

YLUHNGIWRCCQMQ-INIZCTEOSA-N

InChI

InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1

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Names and synonyms

4 names

(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran
Furan, 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-, (3S)-
(S)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tetrahydrofuran
(3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]oxolane

Work with (S)-3-[4-(2-Chlor-5-iod-benzyl)-phenoxy]-tetrahydro-furan

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

(S)-3-(4-(5-Bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran915095-89-573 % similar (2-Chloro-5-iodophenyl)(4-(((3S)-tetrahydro-3-furanyl)oxy)phenyl)methanone915095-87-360 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-959 % similar Empagliflozin864070-44-056 % similar Peracetyl empagliflozin915095-99-749 % similar (5-Bromo-2-chlorophenyl)-(4-((3S)-oxolan-3-YL)oxyphenyl)methanone915095-84-047 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-540 % similar 4-(5-Bromo-2-chlorobenzyl)phenol864070-18-834 % similar

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

Elsewhere

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