CAS 1256584-73-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)

2.1.3 InChI Key

RUVGXZCQYVEAKQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C(C=C(C=C1)C(C)(C)C(=O)O)I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1256584-73-2

2. Mfcd22571222

3. 4-ethyl-3-iodo-alpha,alpha-dimethylbenzeneacetic Acid

4. Alectinib Intermediates

5. Alectinib Intermediate A

6. Schembl897783

7. Amy3286

8. Dtxsid601252711

9. Cs-m1475

10. Zinc95080137

11. Ac-30651

12. Cs-13282

13. Sy275458

14. Db-103641

15. Ft-0701229

16. F16820

17. 2-(4-ethyl-3-iodophenyl)-2-methylpropanoicacid

18. A935503

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅IO₂
Molecular Weight	318.15 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	318.01168 g/mol
Monoisotopic Mass	318.01168 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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