ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C31H32N2O6S — CID 108691926

About ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108691926) has the molecular formula C31H32N2O6S and a molecular weight of 560.67 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 108691926
• Molecular Formula: C31H32N2O6S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.20
• IUPAC Name: ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccs2)CC1
• InChI: InChI=1S/C31H32N2O6S/c1-3-38-31(37)32-15-13-23(14-16-32)33-27(25-10-7-17-40-25)26(29(35)30(33)36)28(34)22-11-12-24(20(2)18-22)39-19-21-8-5-4-6-9-21/h4-12,17-18,23,27,34H,3,13-16,19H2,1-2H3/b28-26-
• InChIKey: RTYOROLINVUHAF-SGEDCAFJSA-N
• XLogP: 5.68
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108691926) is ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccs2)CC1.

What is the InChIKey of ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

The InChIKey is RTYOROLINVUHAF-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32N2O6S/c1-3-38-31(37)32-15-13-23(14-16-32)33-27(25-10-7-17-40-25)26(29(35)30(33)36)28(34)22-11-12-24(20(2)18-22)39-19-21-8-5-4-6-9-21/h4-12,17-18,23,27,34H,3,13-16,19H2,1-2H3/b28-26-.

What are the key properties of ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108691926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).