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Also known as: 915095-94-2, (s)-4-iodo-1-chloro-2-(4-tetrahydrofuran-3-yloxy-benzyl)-benzene, (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan, 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan, (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane, (3s)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane
Molecular Formula
C17H16ClIO2
Molecular Weight
414.7  g/mol
InChI Key
YLUHNGIWRCCQMQ-INIZCTEOSA-N

CAS 915095-94-2
1 2D Structure

CAS 915095-94-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane
2.1.2 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
2.1.3 InChI Key
YLUHNGIWRCCQMQ-INIZCTEOSA-N
2.1.4 Canonical SMILES
C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
2.1.5 Isomeric SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 915095-94-2

2. (s)-4-iodo-1-chloro-2-(4-tetrahydrofuran-3-yloxy-benzyl)-benzene

3. (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan

4. 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan

5. (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane

6. (3s)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane

7. (s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)-tetrahydrofuran

8. (3s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

9. (3s)-3-[4-(2-chloro-5-iodobenzyl)phenoxy]tetrahydrofuran

10. Schembl1647749

11. Dtxsid20893799

12. (s)-3-(4-(2-chlor-5-iod-benzyl)-phenoxy)-tetrahydro-furan

13. Amy16483

14. Bcp11842

15. Mfcd28098707

16. Zinc34775235

17. Akos024462514

18. Ds-9823

19. Cs-0010416

20. P14530

21. A854816

22. (s)-3-[4-(2-chlor-5-iod-benzyl)-phenoxy]tetrahydrofuran

23. (s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)-tetrahydrofuran;(s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

2.3 Create Date
2007-02-21
3 Chemical and Physical Properties
Molecular Weight 414.7 g/mol
Molecular Formula C17H16ClIO2
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass413.98836 g/mol
Monoisotopic Mass413.98836 g/mol
Topological Polar Surface Area18.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity320
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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