propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C30H29NO6 — CID 108678227

About propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678227) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• PubChem CID: 108678227
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)c(OC)cc3C)C2c2ccccc2)c1
• InChI: InChI=1S/C30H29NO6/c1-5-14-37-30(35)21-12-9-13-22(17-21)31-26(20-10-7-6-8-11-20)25(28(33)29(31)34)27(32)23-15-19(3)24(36-4)16-18(23)2/h6-13,15-17,26,32H,5,14H2,1-4H3/b27-25+
• InChIKey: NKWJNYVMAQKTBD-IMVLJIQESA-N
• XLogP: 5.51
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678227) is propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)c(OC)cc3C)C2c2ccccc2)c1.

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

The InChIKey is NKWJNYVMAQKTBD-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-5-14-37-30(35)21-12-9-13-22(17-21)31-26(20-10-7-6-8-11-20)25(28(33)29(31)34)27(32)23-15-19(3)24(36-4)16-18(23)2/h6-13,15-17,26,32H,5,14H2,1-4H3/b27-25+.

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

propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 499.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).