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

C29H26F3NO7 — CID 76806116

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

6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (PubChem CID 76806116) has the molecular formula C29H26F3NO7 and a molecular weight of 557.52 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
• PubChem CID: 76806116
• Molecular Formula: C29H26F3NO7
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.17
• IUPAC Name: 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
• SMILES: COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(-c3ccc(C(F)(F)F)cc3)c3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C29H26F3NO7/c1-33-12-11-16-19(14-5-7-15(8-6-14)29(30,31)32)26-27(39-13-38-26)25(37-4)20(16)22(33)23-17-9-10-18(35-2)24(36-3)21(17)28(34)40-23/h5-10,22-23H,11-13H2,1-4H3
• InChIKey: MCSSPJDVSFEKQO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 75.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (CID 76806116) is 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

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

The canonical SMILES for 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(-c3ccc(C(F)(F)F)cc3)c3c(c2OC)OCO3)CCN1C.

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

The InChIKey is MCSSPJDVSFEKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO7/c1-33-12-11-16-19(14-5-7-15(8-6-14)29(30,31)32)26-27(39-13-38-26)25(37-4)20(16)22(33)23-17-9-10-18(35-2)24(36-3)21(17)28(34)40-23/h5-10,22-23H,11-13H2,1-4H3.

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

6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one has a molecular weight of 557.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 76806116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).