2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

C29H35N3O7 — CID 5182713

About 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide

2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (PubChem CID 5182713) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
• PubChem CID: 5182713
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
• SMILES: Cc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)C1c1ccc(OCC(N)=O)cc1
• InChI: InChI=1S/C29H35N3O7/c1-18(2)39-22-8-9-23(19(3)16-22)27(34)25-26(20-4-6-21(7-5-20)38-17-24(30)33)32(29(36)28(25)35)11-10-31-12-14-37-15-13-31/h4-9,16,18,26,34H,10-15,17H2,1-3H3,(H2,30,33)
• InChIKey: RQRXZBOHXZSPQH-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 131.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	2.40
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-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide (CID 5182713) is 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is Cc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)C1c1ccc(OCC(N)=O)cc1.

What is the InChIKey of 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

The InChIKey is RQRXZBOHXZSPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-18(2)39-22-8-9-23(19(3)16-22)27(34)25-26(20-4-6-21(7-5-20)38-17-24(30)33)32(29(36)28(25)35)11-10-31-12-14-37-15-13-31/h4-9,16,18,26,34H,10-15,17H2,1-3H3,(H2,30,33).

What are the key properties of 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide?

2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide has a molecular weight of 537.61 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 5182713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).