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2D Structure
Also known as: 81918-01-6, Diethyl 2-[(4-chlorobenzoyl)amino]propanedioate, Diethyl 4-chlorobenzamidomalonate, Propanedioic acid, [(4-chlorobenzoyl)amino]-, diethyl ester, Diethyl (4-chlorobenzamido)propanedioate, Schembl4652134
Molecular Formula
C14H16ClNO5
Molecular Weight
313.73  g/mol
InChI Key
KTKBMOLVXVIHQA-UHFFFAOYSA-N

1 2D Structure

2D Structure

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 Weight 313.73 g/mol
Molecular Formula C14H16ClNO5
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass313.0717003 g/mol
Monoisotopic Mass313.0717003 g/mol
Topological Polar Surface Area81.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity362
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1