[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

C28H34N2O7 — CID 108696873

About [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696873) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
• PubChem CID: 108696873
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O
• InChI: InChI=1S/C28H34N2O7/c1-17(2)16-36-21-10-7-19(8-11-21)26(32)24-25(30(14-13-29(4)5)28(34)27(24)33)20-9-12-22(35-6)23(15-20)37-18(3)31/h7-12,15,17,25,32H,13-14,16H2,1-6H3/b26-24-
• InChIKey: WCMPXCDRJXTPPW-LCUIJRPUSA-N
• XLogP: 3.64
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?

The IUPAC name of [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (CID 108696873) is [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

What is the SMILES notation for [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?

The canonical SMILES for [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is COc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O.

What is the InChIKey of [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?

The InChIKey is WCMPXCDRJXTPPW-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-17(2)16-36-21-10-7-19(8-11-21)26(32)24-25(30(14-13-29(4)5)28(34)27(24)33)20-9-12-22(35-6)23(15-20)37-18(3)31/h7-12,15,17,25,32H,13-14,16H2,1-6H3/b26-24-.

What are the key properties of [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?

[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 510.59 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).