915095-87-3

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Also known as: 915095-87-3, (s)-(2-chloro-5-iodophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone, (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methanone, Methanone, (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]-, (2-chloro-5-iodophenyl)-[4-[(3s)-oxolan-3-yl]oxyphenyl]methanone, Ec 619-598-5

Molecular Formula

C₁₇H₁₄ClIO₃

Molecular Weight

428.6 g/mol

InChI Key

WBBJCIOCSVFCNI-AWEZNQCLSA-N

FDA UNII

H38Q3VE2C8

1 2D Structure

915095-87-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone

2.1.2 InChI

InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1

2.1.3 InChI Key

WBBJCIOCSVFCNI-AWEZNQCLSA-N

2.1.4 Canonical SMILES

C1COCC1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)I)Cl

2.1.5 Isomeric SMILES

C1COC[C@H]1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)I)Cl

2.2 Other Identifiers

2.2.1 UNII

H38Q3VE2C8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 915095-87-3

2. (s)-(2-chloro-5-iodophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone

3. (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methanone

4. Methanone, (2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]-

5. (2-chloro-5-iodophenyl)-[4-[(3s)-oxolan-3-yl]oxyphenyl]methanone

6. Ec 619-598-5

7. (2-chloro-5-iodophenyl)4-(3s)-tetrahydro-3-furanyloxyphenylmethanone

8. (2-chloro-5-iodophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)methanone

9. (3s)-3-[4-(2-chloro-5-iodobenzoyl)phenoxy]oxolane

10. H38q3ve2c8

11. Schembl2868630

12. Dtxsid50893823

13. Bcp12332

14. Cs-m2268

15. Mfcd22665921

16. Akos027338564

17. Ds-12204

18. A923011

19. (2-chloro-5-iodophenyl)(4-((3s)-tetrahydro-3-furanyloxy)phenyl)methanone

20. (2-chloro-5-iodo-phenyl)-{4-[(s)-(tetrahydrofuran-3-yl)oxy]-phenyl}-methanone

21. Methanone,(2-chloro-5-iodophenyl)[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]-

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄ClIO₃
Molecular Weight	428.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	35.5
Heavy Atom Count	22
Formal Charge	0
Complexity	384
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1