(4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C32H36BrNO4 — CID 102063273

About (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102063273) has the molecular formula C32H36BrNO4 and a molecular weight of 578.55 g/mol. Its IUPAC name is (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 102063273
• Molecular Formula: C32H36BrNO4
• Molecular Weight: 578.55 g/mol
• Exact Mass: 577.18
• IUPAC Name: (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@@H](c2ccccc2)N1C(=O)[C@@H](Br)[C@H](O)c1ccccc1CCCCCCCCc1ccccc1
• InChI: InChI=1S/C32H36BrNO4/c33-29(31(36)34-28(23-38-32(34)37)26-20-11-6-12-21-26)30(35)27-22-14-13-19-25(27)18-10-4-2-1-3-7-15-24-16-8-5-9-17-24/h5-6,8-9,11-14,16-17,19-22,28-30,35H,1-4,7,10,15,18,23H2/t28-,29-,30+/m0/s1
• InChIKey: NFNTYOSNQSTGHT-OIFRRMEBSA-N
• XLogP: 7.33
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102063273) is (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@@H](c2ccccc2)N1C(=O)[C@@H](Br)[C@H](O)c1ccccc1CCCCCCCCc1ccccc1.

What is the InChIKey of (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is NFNTYOSNQSTGHT-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H36BrNO4/c33-29(31(36)34-28(23-38-32(34)37)26-20-11-6-12-21-26)30(35)27-22-14-13-19-25(27)18-10-4-2-1-3-7-15-24-16-8-5-9-17-24/h5-6,8-9,11-14,16-17,19-22,28-30,35H,1-4,7,10,15,18,23H2/t28-,29-,30+/m0/s1.

What are the key properties of (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

(4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 578.55 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102063273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).