4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile

C31H41N3O2 — CID 76556797

About 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile

4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile (PubChem CID 76556797) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile
• PubChem CID: 76556797
• Molecular Formula: C31H41N3O2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.32
• IUPAC Name: 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile
• SMILES: [H]/N=C1\C(Cc2ccc(C#N)cc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H41N3O2/c1-8-9-22-18-34(29(33)24(22)14-20-10-12-21(17-32)13-11-20)19-27(35)23-15-25(30(2,3)4)28(36)26(16-23)31(5,6)7/h10-13,15-16,22,24,33,36H,8-9,14,18-19H2,1-7H3/b33-29+
• InChIKey: XFXUCFBKFNROLK-XPXRSFDGSA-N
• XLogP: 6.61
• TPSA: 88.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile (CID 76556797) is 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile is [H]/N=C1\C(Cc2ccc(C#N)cc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile?

The InChIKey is XFXUCFBKFNROLK-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-8-9-22-18-34(29(33)24(22)14-20-10-12-21(17-32)13-11-20)19-27(35)23-15-25(30(2,3)4)28(36)26(16-23)31(5,6)7/h10-13,15-16,22,24,33,36H,8-9,14,18-19H2,1-7H3/b33-29+.

What are the key properties of 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile?

4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile has a molecular weight of 487.69 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 76556797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).