6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate

C26H27N5O6 — CID 143990023

About 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate

6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate (PubChem CID 143990023) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate.

Molecular Properties

• Compound Name: 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate
• PubChem CID: 143990023
• Molecular Formula: C26H27N5O6
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate
• SMILES: CO/C(C)=N\N=C\c1ccc2cc(C3(C)NC(=O)NC3=O)oc2c1.COc1ccc2c(c1)C(=O)N(C)C2
• InChI: InChI=1S/C16H16N4O4.C10H11NO2/c1-9(23-3)20-17-8-10-4-5-11-7-13(24-12(11)6-10)16(2)14(21)18-15(22)19-16;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-8H,1-3H3,(H2,18,19,21,22);3-5H,6H2,1-2H3/b17-8+,20-9-
• InChIKey: MFXUGBCUZTWPEV-TVECKGKCSA-N
• XLogP: 3.17
• TPSA: 134.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate?

The IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate (CID 143990023) is 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate.

What is the SMILES notation for 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate?

The canonical SMILES for 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate is CO/C(C)=N\N=C\c1ccc2cc(C3(C)NC(=O)NC3=O)oc2c1.COc1ccc2c(c1)C(=O)N(C)C2.

What is the InChIKey of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate?

The InChIKey is MFXUGBCUZTWPEV-TVECKGKCSA-N. The full InChI is InChI=1S/C16H16N4O4.C10H11NO2/c1-9(23-3)20-17-8-10-4-5-11-7-13(24-12(11)6-10)16(2)14(21)18-15(22)19-16;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-8H,1-3H3,(H2,18,19,21,22);3-5H,6H2,1-2H3/b17-8+,20-9-;.

What are the key properties of 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate?

6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate has a molecular weight of 505.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-methyl-3H-isoindol-1-one;methyl (NE,1Z)-N-[[2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-1-benzofuran-6-yl]methylidene]ethanehydrazonate is sourced from PubChem (CID 143990023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).