[5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

C25H27BrN2O7 — CID 108696903

About [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

[5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696903) has the molecular formula C25H27BrN2O7 and a molecular weight of 547.40 g/mol. Its IUPAC name is [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
• PubChem CID: 108696903
• Molecular Formula: C25H27BrN2O7
• Molecular Weight: 547.40 g/mol
• Exact Mass: 546.10
• IUPAC Name: [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC(C)=O)c2)cc1Br
• InChI: InChI=1S/C25H27BrN2O7/c1-14(29)35-20-13-15(6-9-19(20)34-5)22-21(24(31)25(32)28(22)11-10-27(2)3)23(30)16-7-8-18(33-4)17(26)12-16/h6-9,12-13,22,30H,10-11H2,1-5H3/b23-21-
• InChIKey: AURNODLGHOKTGZ-LNVKXUELSA-N
• XLogP: 3.37
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	3.37
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)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?

The IUPAC name of [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (CID 108696903) is [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

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

The canonical SMILES for [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC(C)=O)c2)cc1Br.

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

The InChIKey is AURNODLGHOKTGZ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27BrN2O7/c1-14(29)35-20-13-15(6-9-19(20)34-5)22-21(24(31)25(32)28(22)11-10-27(2)3)23(30)16-7-8-18(33-4)17(26)12-16/h6-9,12-13,22,30H,10-11H2,1-5H3/b23-21-.

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

[5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 547.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).