methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C27H30N2O6 — CID 3936584

About methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3936584) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 3936584
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C27H30N2O6/c1-16-14-20-15-19(10-11-21(20)35-16)24(30)22-23(17-6-8-18(9-7-17)27(33)34-4)29(26(32)25(22)31)13-5-12-28(2)3/h6-11,15-16,23,30H,5,12-14H2,1-4H3
• InChIKey: WINTZLVORRSWAM-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3936584) is methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN(C)C)cc1.

What is the InChIKey of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is WINTZLVORRSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-16-14-20-15-19(10-11-21(20)35-16)24(30)22-23(17-6-8-18(9-7-17)27(33)34-4)29(26(32)25(22)31)13-5-12-28(2)3/h6-11,15-16,23,30H,5,12-14H2,1-4H3.

What are the key properties of methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 478.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3936584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).