2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

C27H31N3O7 — CID 1033380

About 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (PubChem CID 1033380) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
• PubChem CID: 1033380
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1
• InChI: InChI=1S/C27H31N3O7/c1-35-20-7-5-19(6-8-20)25(32)23-24(18-3-9-21(10-4-18)37-17-22(28)31)30(27(34)26(23)33)12-2-11-29-13-15-36-16-14-29/h3-10,24,32H,2,11-17H2,1H3,(H2,28,31)/t24-/m0/s1
• InChIKey: ZUOSGIUSKKXPIZ-DEOSSOPVSA-N
• XLogP: 1.70
• TPSA: 131.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (CID 1033380) is 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1.

What is the InChIKey of 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

The InChIKey is ZUOSGIUSKKXPIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-35-20-7-5-19(6-8-20)25(32)23-24(18-3-9-21(10-4-18)37-17-22(28)31)30(27(34)26(23)33)12-2-11-29-13-15-36-16-14-29/h3-10,24,32H,2,11-17H2,1H3,(H2,28,31)/t24-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide has a molecular weight of 509.56 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 1033380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).