CAS 317374-08-6

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Also known as: 317374-08-6, 2-methyl-4-(2-methylbenzoylamino)benzoic acid, 2-methyl-4-(2-methyl-benzoylamino)benzoic acid, 2-methyl-4-[(2-methylbenzoyl)amino]benzoic acid, 2-methyl-4-(2-methyl-benzoylamino)-benzoic acid, Benzoic acid, 2-methyl-4-[(2-methylbenzoyl)amino]-

Molecular Formula

C₁₆H₁₅NO₃

Molecular Weight

269.29 g/mol

InChI Key

KJGSVQLCVULXJU-UHFFFAOYSA-N

1 2D Structure

CAS 317374-08-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-4-[(2-methylbenzoyl)amino]benzoic acid

2.1.2 InChI

InChI=1S/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20)

2.1.3 InChI Key

KJGSVQLCVULXJU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 317374-08-6

2. 2-methyl-4-(2-methylbenzoylamino)benzoic Acid

3. 2-methyl-4-(2-methyl-benzoylamino)benzoic Acid

4. 2-methyl-4-[(2-methylbenzoyl)amino]benzoic Acid

5. 2-methyl-4-(2-methyl-benzoylamino)-benzoic Acid

6. Benzoic Acid, 2-methyl-4-[(2-methylbenzoyl)amino]-

7. 2-methyl-4-(2-methylbenzamido)benzoicacid

8. Schembl533724

9. Dtxsid30649002

10. Bcp20411

11. Mfcd16038736

12. Zinc44749779

13. Akos011099138

14. Ac-25520

15. As-18284

16. Db-068517

17. Am20090721

18. Cs-0152974

19. Ft-0659534

20. 374m086

21. A820976

22. A857007

23. J-509965

24. 2-methyl-4-[(2-methylphenyl)carbonylamino]benzoic Acid

25. 2-methyl-4-[[(2-methylphenyl)-oxomethyl]amino]benzoic Acid

2.3 Create Date

2009-03-23

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅NO₃
Molecular Weight	269.29 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	269.10519334 g/mol
Monoisotopic Mass	269.10519334 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	369
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