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2D Structure
Also known as: 949023-16-9, (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylic acid, (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid, Schembl7071105, Dtxsid40453238, Amy21997
Molecular Formula
C24H21NO5
Molecular Weight
403.4  g/mol
InChI Key
RDVJYGYJBUIIOE-ZOAFEQKISA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
2.1.2 InChI
InChI=1S/C24H21NO5/c1-29-19-14-12-18(13-15-19)23-25(22(26)17-10-6-3-7-11-17)20(21(30-23)24(27)28)16-8-4-2-5-9-16/h2-15,20-21,23H,1H3,(H,27,28)/t20-,21+,23?/m0/s1
2.1.3 InChI Key
RDVJYGYJBUIIOE-ZOAFEQKISA-N
2.1.4 Canonical SMILES
COC1=CC=C(C=C1)C2N(C(C(O2)C(=O)O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
2.1.5 Isomeric SMILES
COC1=CC=C(C=C1)C2N([C@H]([C@@H](O2)C(=O)O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 949023-16-9

2. (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylic Acid

3. (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

4. Schembl7071105

5. Dtxsid40453238

6. Amy21997

7. Mfcd11617943

8. (4s,5r)-3-benzoyl-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic Acid

9. Akos015904212

10. Ac-22280

11. Ds-18606

12. Cs-0150397

13. F13037

14. 617b943

15. (4s,5r)-2-(4-methoxyphenyl)-n-benzoyl-4-phenyl-oxazolidine-5-carboxylic Acid

16. (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylicacid

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 403.4 g/mol
Molecular Formula C24H21NO5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass403.14197277 g/mol
Monoisotopic Mass403.14197277 g/mol
Topological Polar Surface Area76.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity590
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1