4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one

C36H32F3NO4 — CID 66698264

About 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 66698264) has the molecular formula C36H32F3NO4 and a molecular weight of 599.65 g/mol. Its IUPAC name is 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 66698264
• Molecular Formula: C36H32F3NO4
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.23
• IUPAC Name: 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one
• SMILES: C=C(C)CC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C36H32F3NO4/c1-24(2)17-33(34(41)40-31(23-44-35(40)42)18-25-9-5-3-6-10-25)29-19-28(27-13-15-30(16-14-27)36(37,38)39)20-32(21-29)43-22-26-11-7-4-8-12-26/h3-16,19-21,31,33H,1,17-18,22-23H2,2H3
• InChIKey: AREHJNFDCOAYRZ-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 66698264) is 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one is C=C(C)CC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is AREHJNFDCOAYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3NO4/c1-24(2)17-33(34(41)40-31(23-44-35(40)42)18-25-9-5-3-6-10-25)29-19-28(27-13-15-30(16-14-27)36(37,38)39)20-32(21-29)43-22-26-11-7-4-8-12-26/h3-16,19-21,31,33H,1,17-18,22-23H2,2H3.

What are the key properties of 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one?

4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 599.65 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66698264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).