methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate

C25H22N2O6 — CID 58041838

About methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate

methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate (PubChem CID 58041838) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate
• PubChem CID: 58041838
• Molecular Formula: C25H22N2O6
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.15
• IUPAC Name: methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1
• InChI: InChI=1S/C25H22N2O6/c1-32-19-8-7-18-14-27(23(30)20(18)12-19)15-25(13-21(28)26-24(25)31)10-9-16-3-5-17(6-4-16)11-22(29)33-2/h3-8,12H,11,13-15H2,1-2H3,(H,26,28,31)/t25-/m1/s1
• InChIKey: CVPDEKKBVFNJRU-RUZDIDTESA-N
• XLogP: 1.45
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate (CID 58041838) is methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate is COC(=O)Cc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1.

What is the InChIKey of methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate?

The InChIKey is CVPDEKKBVFNJRU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22N2O6/c1-32-19-8-7-18-14-27(23(30)20(18)12-19)15-25(13-21(28)26-24(25)31)10-9-16-3-5-17(6-4-16)11-22(29)33-2/h3-8,12H,11,13-15H2,1-2H3,(H,26,28,31)/t25-/m1/s1.

What are the key properties of methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate?

methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate has a molecular weight of 446.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate is sourced from PubChem (CID 58041838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).