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

C30H41FN2O2 — CID 76556801

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone (PubChem CID 76556801) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone
• PubChem CID: 76556801
• Molecular Formula: C30H41FN2O2
• Molecular Weight: 480.67 g/mol
• Exact Mass: 480.32
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone
• SMILES: [H]/N=C1\C(Cc2ccccc2F)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H41FN2O2/c1-8-11-20-17-33(28(32)22(20)14-19-12-9-10-13-25(19)31)18-26(34)21-15-23(29(2,3)4)27(35)24(16-21)30(5,6)7/h9-10,12-13,15-16,20,22,32,35H,8,11,14,17-18H2,1-7H3/b32-28+
• InChIKey: SBSHVWSWLNFNHZ-VEWQFJOQSA-N
• XLogP: 6.88
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone (CID 76556801) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone is [H]/N=C1\C(Cc2ccccc2F)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

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

The InChIKey is SBSHVWSWLNFNHZ-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-8-11-20-17-33(28(32)22(20)14-19-12-9-10-13-25(19)31)18-26(34)21-15-23(29(2,3)4)27(35)24(16-21)30(5,6)7/h9-10,12-13,15-16,20,22,32,35H,8,11,14,17-18H2,1-7H3/b32-28+.

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone has a molecular weight of 480.67 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-[(2-fluorophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 76556801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).