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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

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 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

BUILDING BLOCK

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