propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

C30H30N2O6 — CID 108724115

About propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108724115) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108724115
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)cc1C
• InChI: InChI=1S/C30H30N2O6/c1-17(2)38-30(36)21-10-8-20(9-11-21)16-32-26(22-7-6-12-31-15-22)25(28(34)29(32)35)27(33)23-13-19(4)24(37-5)14-18(23)3/h6-15,17,26,33H,16H2,1-5H3/b27-25+
• InChIKey: LFNIDOOIWGNPDL-IMVLJIQESA-N
• XLogP: 4.89
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.89
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 propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108724115) is propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The canonical SMILES for propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)cc1C.

What is the InChIKey of propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The InChIKey is LFNIDOOIWGNPDL-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-17(2)38-30(36)21-10-8-20(9-11-21)16-32-26(22-7-6-12-31-15-22)25(28(34)29(32)35)27(33)23-13-19(4)24(37-5)14-18(23)3/h6-15,17,26,33H,16H2,1-5H3/b27-25+.

What are the key properties of propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108724115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).