QBJPWCRXDNYWTK-UHFFFAOYSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate

2.1.2 InChI

InChI=1S/C20H23NO8/c1-25-15(26-2)11-21-10-14(19(23)27-3)17(22)18(16(21)20(24)28-4)29-12-13-8-6-5-7-9-13/h5-10,15H,11-12H2,1-4H3

2.1.3 InChI Key

QBJPWCRXDNYWTK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(CN1C=C(C(=O)C(=C1C(=O)OC)OCC2=CC=CC=C2)C(=O)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1357289-08-7

2. Dimethyl 3-(benzyloxy)-1-(2,2-dimethoxyet Hyl)-4-oxo-1,4-dihydropyridine-2, 5-dicarboxylate

3. Dimethyl3-(benzyloxy)-1-(2,2-dimethoxyethyl)-4-oxo-1,4-dihydropyridine-2,5-dicarboxylate

4. Schembl18473879

5. Amy30046

6. Mfcd28978324

7. Zinc199562713

8. Ac-30857

9. F11911

10. A906956

11. Dimethyl 1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate

12. 2,5-pyridinedicarboxylic Acid, 1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-, 2,5-dimethyl Ester

2.3 Create Date

2012-03-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃NO₈
Molecular Weight	405.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	405.14236669 g/mol
Monoisotopic Mass	405.14236669 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	674
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

CAS 1357289-08-7 manufacturers and suppliers on PharmaCompass