(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide

C28H36N2O4 — CID 19022095

About (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide

(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide (PubChem CID 19022095) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide
• PubChem CID: 19022095
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide
• SMILES: CN(OCc1ccccc1)C(=O)N1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
• InChI: InChI=1S/C28H36N2O4/c1-27(2,3)22-16-20(17-23(24(22)31)28(4,5)6)15-21-13-14-30(25(21)32)26(33)29(7)34-18-19-11-9-8-10-12-19/h8-12,15-17,31H,13-14,18H2,1-7H3/b21-15-
• InChIKey: HKMCALUXBCVKFT-QNGOZBTKSA-N
• XLogP: 5.79
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide?

The IUPAC name of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide (CID 19022095) is (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide?

The canonical SMILES for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide is CN(OCc1ccccc1)C(=O)N1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.

What is the InChIKey of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide?

The InChIKey is HKMCALUXBCVKFT-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-27(2,3)22-16-20(17-23(24(22)31)28(4,5)6)15-21-13-14-30(25(21)32)26(33)29(7)34-18-19-11-9-8-10-12-19/h8-12,15-17,31H,13-14,18H2,1-7H3/b21-15-.

What are the key properties of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide?

(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 19022095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).