[2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate

C36H44BrNO7 — CID 4183686

About [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate

[2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate (PubChem CID 4183686) has the molecular formula C36H44BrNO7 and a molecular weight of 682.65 g/mol. Its IUPAC name is [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate
• PubChem CID: 4183686
• Molecular Formula: C36H44BrNO7
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.23
• IUPAC Name: [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate
• SMILES: CC(=O)OC(c1cc(Br)c(CCCCCCCCCCO)o1)C(Cc1ccccc1)C(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C36H44BrNO7/c1-26(40)44-34(33-24-31(37)32(45-33)20-14-6-4-2-3-5-7-15-21-39)30(23-28-18-12-9-13-19-28)35(41)38-29(25-43-36(38)42)22-27-16-10-8-11-17-27/h8-13,16-19,24,29-30,34,39H,2-7,14-15,20-23,25H2,1H3
• InChIKey: GHLIFLYLWGHCCL-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate?

The IUPAC name of [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate (CID 4183686) is [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate.

What is the SMILES notation for [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate?

The canonical SMILES for [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate is CC(=O)OC(c1cc(Br)c(CCCCCCCCCCO)o1)C(Cc1ccccc1)C(=O)N1C(=O)OCC1Cc1ccccc1.

What is the InChIKey of [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate?

The InChIKey is GHLIFLYLWGHCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44BrNO7/c1-26(40)44-34(33-24-31(37)32(45-33)20-14-6-4-2-3-5-7-15-21-39)30(23-28-18-12-9-13-19-28)35(41)38-29(25-43-36(38)42)22-27-16-10-8-11-17-27/h8-13,16-19,24,29-30,34,39H,2-7,14-15,20-23,25H2,1H3.

What are the key properties of [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate?

[2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate has a molecular weight of 682.65 g/mol, XLogP of 7.75, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 4183686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).