(4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one

C44H32N4O4 — CID 158837271

About (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one

(4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 158837271) has the molecular formula C44H32N4O4 and a molecular weight of 680.76 g/mol. Its IUPAC name is (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
• PubChem CID: 158837271
• Molecular Formula: C44H32N4O4
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.24
• IUPAC Name: (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
• SMILES: O=C1N[C@@H](c2cncc(C#Cc3ccccc3)c2)[C@H](c2ccccc2)O1.O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1
• InChI: InChI=1S/2C22H16N2O2/c2*25-22-24-20(21(26-22)18-9-5-2-6-10-18)19-13-17(14-23-15-19)12-11-16-7-3-1-4-8-16/h2*1-10,13-15,20-21H,(H,24,25)/t2*20-,21-/m10/s1
• InChIKey: IXUHNVTVOBWDJK-AMYMRZQESA-N
• XLogP: 8.01
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one (CID 158837271) is (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one is O=C1N[C@@H](c2cncc(C#Cc3ccccc3)c2)[C@H](c2ccccc2)O1.O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1.

What is the InChIKey of (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?

The InChIKey is IXUHNVTVOBWDJK-AMYMRZQESA-N. The full InChI is InChI=1S/2C22H16N2O2/c2*25-22-24-20(21(26-22)18-9-5-2-6-10-18)19-13-17(14-23-15-19)12-11-16-7-3-1-4-8-16/h2*1-10,13-15,20-21H,(H,24,25)/t2*20-,21-/m10/s1.

What are the key properties of (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?

(4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 680.76 g/mol, XLogP of 8.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-phenyl-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).