4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one

C27H34N2O10 — CID 12800935

About 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one

4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one (PubChem CID 12800935) has the molecular formula C27H34N2O10 and a molecular weight of 546.57 g/mol. Its IUPAC name is 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one
• PubChem CID: 12800935
• Molecular Formula: C27H34N2O10
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.22
• IUPAC Name: 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one
• SMILES: CCOc1c(OCC)c2c(c([N+](=O)[O-])c1OCC)C(=O)OC2C1c2c(cc(OC)c(OC)c2OC)CCN1C
• InChI: InChI=1S/C27H34N2O10/c1-8-36-24-18-17(20(29(31)32)25(37-9-2)26(24)38-10-3)27(30)39-22(18)19-16-14(11-12-28(19)4)13-15(33-5)21(34-6)23(16)35-7/h13,19,22H,8-12H2,1-7H3
• InChIKey: FJTBPKFOWBEFKL-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 128.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one?

The IUPAC name of 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one (CID 12800935) is 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one.

What is the SMILES notation for 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one?

The canonical SMILES for 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one is CCOc1c(OCC)c2c(c([N+](=O)[O-])c1OCC)C(=O)OC2C1c2c(cc(OC)c(OC)c2OC)CCN1C.

What is the InChIKey of 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one?

The InChIKey is FJTBPKFOWBEFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O10/c1-8-36-24-18-17(20(29(31)32)25(37-9-2)26(24)38-10-3)27(30)39-22(18)19-16-14(11-12-28(19)4)13-15(33-5)21(34-6)23(16)35-7/h13,19,22H,8-12H2,1-7H3.

What are the key properties of 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one?

4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one has a molecular weight of 546.57 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 12800935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).