1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone

C26H23Cl2NO4 — CID 158357253

About 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone

1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 158357253) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
• PubChem CID: 158357253
• Molecular Formula: C26H23Cl2NO4
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.10
• IUPAC Name: 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
• SMILES: Cc1nc(C23CC(CC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(C2)C3)oc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23Cl2NO4/c1-14-23(15-2-4-16(27)5-3-15)33-24(29-14)26-11-25(12-26,13-26)10-20(31)22-9-19(30)18-8-17(28)6-7-21(18)32-22/h2-8,19,22,30H,9-13H2,1H3/t19-,22+,25?,26?/m1/s1
• InChIKey: GTAKYHGTALWMAK-YPXPGUQNSA-N
• XLogP: 6.22
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

The IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (CID 158357253) is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

The canonical SMILES for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is Cc1nc(C23CC(CC(=O)[C@@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(C2)C3)oc1-c1ccc(Cl)cc1.

What is the InChIKey of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

The InChIKey is GTAKYHGTALWMAK-YPXPGUQNSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-14-23(15-2-4-16(27)5-3-15)33-24(29-14)26-11-25(12-26,13-26)10-20(31)22-9-19(30)18-8-17(28)6-7-21(18)32-22/h2-8,19,22,30H,9-13H2,1H3/t19-,22+,25?,26?/m1/s1.

What are the key properties of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?

1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 484.38 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 158357253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).