[(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C36H44N2O3 — CID 11827784

About [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11827784) has the molecular formula C36H44N2O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11827784
• Molecular Formula: C36H44N2O3
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.34
• IUPAC Name: [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C/C=C/c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C36H44N2O3/c1-35(2)29-41-36(3,4)38(35)34(39)40-26-16-25-33(24-15-14-19-30-17-8-5-9-18-30)37(27-31-20-10-6-11-21-31)28-32-22-12-7-13-23-32/h5-15,17-24,33H,16,25-29H2,1-4H3/b19-14+,24-15+/t33-/m1/s1
• InChIKey: YZBOGCRNYCKUAM-PTRFHKNWSA-N
• XLogP: 8.09
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 11827784) is [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C/C=C/c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is YZBOGCRNYCKUAM-PTRFHKNWSA-N. The full InChI is InChI=1S/C36H44N2O3/c1-35(2)29-41-36(3,4)38(35)34(39)40-26-16-25-33(24-15-14-19-30-17-8-5-9-18-30)37(27-31-20-10-6-11-21-31)28-32-22-12-7-13-23-32/h5-15,17-24,33H,16,25-29H2,1-4H3/b19-14+,24-15+/t33-/m1/s1.

What are the key properties of [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

[(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 552.76 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11827784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).