(E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine

C30H44N2O2Si — CID 10962034

About (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine

(E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine (PubChem CID 10962034) has the molecular formula C30H44N2O2Si and a molecular weight of 492.78 g/mol. Its IUPAC name is (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine.

Molecular Properties

• Compound Name: (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine
• PubChem CID: 10962034
• Molecular Formula: C30H44N2O2Si
• Molecular Weight: 492.78 g/mol
• Exact Mass: 492.32
• IUPAC Name: (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C/[C@H](/C=C(/O[Si](C)(C)C(C)(C)C(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H44N2O2Si/c1-24(2)30(3,4)35(6,7)34-29(26-17-12-9-13-18-26)21-27(25-15-10-8-11-16-25)22-31-32-20-14-19-28(32)23-33-5/h8-13,15-18,21-22,24,27-28H,14,19-20,23H2,1-7H3/b29-21+,31-22+/t27-,28-/m0/s1
• InChIKey: KSZCNIPOYSQWOT-NTOGAEAXSA-N
• XLogP: 7.57
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine?

The IUPAC name of (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine (CID 10962034) is (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine.

What is the SMILES notation for (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine?

The canonical SMILES for (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine is COC[C@@H]1CCCN1/N=C/[C@H](/C=C(/O[Si](C)(C)C(C)(C)C(C)C)c1ccccc1)c1ccccc1.

What is the InChIKey of (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine?

The InChIKey is KSZCNIPOYSQWOT-NTOGAEAXSA-N. The full InChI is InChI=1S/C30H44N2O2Si/c1-24(2)30(3,4)35(6,7)34-29(26-17-12-9-13-18-26)21-27(25-15-10-8-11-16-25)22-31-32-20-14-19-28(32)23-33-5/h8-13,15-18,21-22,24,27-28H,14,19-20,23H2,1-7H3/b29-21+,31-22+/t27-,28-/m0/s1.

What are the key properties of (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine?

(E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine has a molecular weight of 492.78 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,E,2R)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-diphenylbut-3-en-1-imine is sourced from PubChem (CID 10962034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).