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Also known as: 158722-22-6, (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid, Schembl3762198, Dtxsid40430827, Amy21996, Mfcd22494932
Molecular Formula
C16H13NO3
Molecular Weight
267.28  g/mol
InChI Key
BPBOFBFRBITMMR-UONOGXRCSA-N

CAS 158722-22-6
1 2D Structure

CAS 158722-22-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
2.1.2 InChI
InChI=1S/C16H13NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)/t13-,14+/m0/s1
2.1.3 InChI Key
BPBOFBFRBITMMR-UONOGXRCSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C2C(OC(=N2)C3=CC=CC=C3)C(=O)O
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)[C@H]2[C@@H](OC(=N2)C3=CC=CC=C3)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 158722-22-6

2. (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic Acid

3. Schembl3762198

4. Dtxsid40430827

5. Amy21996

6. Mfcd22494932

7. Zinc33962815

8. Akos015999667

9. Cs-0210936

10. F12547

11. A851759

12. (4s)-2,4beta-diphenyl-2-oxazoline-5alpha-carboxylic Acid

13. (4s,5r)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxylicacid

14. (4s-trans)-4,5-dihydro-2 4-diphenyl-5-oxazolecarboxylic Acid

15. (4s-trans)-4,5-dihydro-2,4-diphenyl-5-oxazolecarboxylic Acid

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 267.28 g/mol
Molecular Formula C16H13NO3
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass267.08954328 g/mol
Monoisotopic Mass267.08954328 g/mol
Topological Polar Surface Area58.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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