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

C30H30N2O6 — CID 108673151

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

propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673151) 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-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108673151
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• SMILES: CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-18(2)17-37-24-13-9-20(10-14-24)27(33)25-26(22-6-5-15-31-16-22)32(29(35)28(25)34)23-11-7-21(8-12-23)30(36)38-19(3)4/h5-16,18-19,26,33H,17H2,1-4H3/b27-25+
• InChIKey: NAOZECOCXUSJOV-IMVLJIQESA-N
• XLogP: 5.31
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.31
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-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108673151) is propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)cc1.

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

The InChIKey is NAOZECOCXUSJOV-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-18(2)17-37-24-13-9-20(10-14-24)27(33)25-26(22-6-5-15-31-16-22)32(29(35)28(25)34)23-11-7-21(8-12-23)30(36)38-19(3)4/h5-16,18-19,26,33H,17H2,1-4H3/b27-25+.

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

propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 5.31, 8 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-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).