3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C44H44N4O14 — CID 91540795

About 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 91540795) has the molecular formula C44H44N4O14 and a molecular weight of 852.85 g/mol. Its IUPAC name is 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
• PubChem CID: 91540795
• Molecular Formula: C44H44N4O14
• Molecular Weight: 852.85 g/mol
• Exact Mass: 852.29
• IUPAC Name: 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
• SMILES: COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(/N=N/c3c4c(c(OC)c5c3OCO5)C(C3OC(=O)c5c3ccc(OC)c5OC)N(C)CC4)c3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C44H44N4O14/c1-47-15-13-19-25(31(47)33-21-9-11-23(51-3)35(53-5)27(21)43(49)61-33)37(55-7)41-39(57-17-59-41)29(19)45-46-30-20-14-16-48(2)32(26(20)38(56-8)42-40(30)58-18-60-42)34-22-10-12-24(52-4)36(54-6)28(22)44(50)62-34/h9-12,31-34H,13-18H2,1-8H3/b46-45+
• InChIKey: ZSXHGBTZOGUUFM-XVIFHXHVSA-N
• XLogP: 6.49
• TPSA: 176.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

The IUPAC name of 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 91540795) is 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

What is the SMILES notation for 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

The canonical SMILES for 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(/N=N/c3c4c(c(OC)c5c3OCO5)C(C3OC(=O)c5c3ccc(OC)c5OC)N(C)CC4)c3c(c2OC)OCO3)CCN1C.

What is the InChIKey of 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

The InChIKey is ZSXHGBTZOGUUFM-XVIFHXHVSA-N. The full InChI is InChI=1S/C44H44N4O14/c1-47-15-13-19-25(31(47)33-21-9-11-23(51-3)35(53-5)27(21)43(49)61-33)37(55-7)41-39(57-17-59-41)29(19)45-46-30-20-14-16-48(2)32(26(20)38(56-8)42-40(30)58-18-60-42)34-22-10-12-24(52-4)36(54-6)28(22)44(50)62-34/h9-12,31-34H,13-18H2,1-8H3/b46-45+.

What are the key properties of 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 852.85 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 91540795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).