CAS 81918-01-6

1 2D Structure

CAS 81918-01-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 2-[(4-chlorobenzoyl)amino]propanedioate

2.1.2 InChI

InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)

2.1.3 InChI Key

KTKBMOLVXVIHQA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=C(C=C1)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 81918-01-6

2. Diethyl 2-[(4-chlorobenzoyl)amino]propanedioate

3. Diethyl 4-chlorobenzamidomalonate

4. Propanedioic Acid, [(4-chlorobenzoyl)amino]-, Diethyl Ester

5. Diethyl (4-chlorobenzamido)propanedioate

6. Schembl4652134

7. Dtxsid90543274

8. Ac6869

9. Mfcd09031363

10. Zinc21992711

11. Akos009087907

12. Sy033664

13. Diethyl-2-[4-(chlorobenzoyl)amino]malonate

14. Cs-0455998

15. Ft-0664583

16. Ft-0699025

17. A864482

18. Diethyl {[(4-chlorophenyl)carbonyl]amino}propanedioate

19. [(4-chlorobenzoyl)-amino]-propanedioic Acid Diethyl Ester

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆ClNO₅
Molecular Weight	313.73 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	313.0717003 g/mol
Monoisotopic Mass	313.0717003 g/mol
Topological Polar Surface Area	81.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	362
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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