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

C26H29ClN2O7 — CID 108696841

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

[5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696841) has the molecular formula C26H29ClN2O7 and a molecular weight of 516.98 g/mol. Its IUPAC name is [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
• PubChem CID: 108696841
• Molecular Formula: C26H29ClN2O7
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.17
• IUPAC Name: [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC(C)=O)c2)ccc1Cl
• InChI: InChI=1S/C26H29ClN2O7/c1-6-35-20-14-17(7-9-18(20)27)24(31)22-23(29(12-11-28(3)4)26(33)25(22)32)16-8-10-19(34-5)21(13-16)36-15(2)30/h7-10,13-14,23,31H,6,11-12H2,1-5H3/b24-22-
• InChIKey: JKHCDRMPBUUSFP-GYHWCHFESA-N
• XLogP: 3.66
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.66
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-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?

The IUPAC name of [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (CID 108696841) is [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

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

The canonical SMILES for [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC(C)=O)c2)ccc1Cl.

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

The InChIKey is JKHCDRMPBUUSFP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29ClN2O7/c1-6-35-20-14-17(7-9-18(20)27)24(31)22-23(29(12-11-28(3)4)26(33)25(22)32)16-8-10-19(34-5)21(13-16)36-15(2)30/h7-10,13-14,23,31H,6,11-12H2,1-5H3/b24-22-.

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

[5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 516.98 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).