4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C27H23ClN2O4 — CID 139947562

About 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139947562) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 139947562
• Molecular Formula: C27H23ClN2O4
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.13
• IUPAC Name: 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OCC(Cc2ccccc2)(Cc2ccccc2)N1C(=O)C1CC(c2ccc(Cl)cc2)=NO1
• InChI: InChI=1S/C27H23ClN2O4/c28-22-13-11-21(12-14-22)23-15-24(34-29-23)25(31)30-26(32)33-18-27(30,16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20/h1-14,24H,15-18H2
• InChIKey: YIXRUOGDIOWZQF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.94
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 139947562) is 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is O=C1OCC(Cc2ccccc2)(Cc2ccccc2)N1C(=O)C1CC(c2ccc(Cl)cc2)=NO1.

What is the InChIKey of 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?

The InChIKey is YIXRUOGDIOWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c28-22-13-11-21(12-14-22)23-15-24(34-29-23)25(31)30-26(32)33-18-27(30,16-19-7-3-1-4-8-19)17-20-9-5-2-6-10-20/h1-14,24H,15-18H2.

What are the key properties of 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?

4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 474.94 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139947562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).