4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C21H18F3NO3 — CID 71573705

About 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 71573705) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

• Compound Name: 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
• PubChem CID: 71573705
• Molecular Formula: C21H18F3NO3
• Molecular Weight: 389.37 g/mol
• Exact Mass: 389.12
• IUPAC Name: 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
• SMILES: COc1c2c(cc3c1C(C#Cc1ccc(C(F)(F)F)cc1)N(C)CC3)OCO2
• InChI: InChI=1S/C21H18F3NO3/c1-25-10-9-14-11-17-19(28-12-27-17)20(26-2)18(14)16(25)8-5-13-3-6-15(7-4-13)21(22,23)24/h3-4,6-7,11,16H,9-10,12H2,1-2H3
• InChIKey: AFODIYYQYHHLAZ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.37
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The IUPAC name of 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 71573705) is 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

What is the SMILES notation for 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The canonical SMILES for 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(cc3c1C(C#Cc1ccc(C(F)(F)F)cc1)N(C)CC3)OCO2.

What is the InChIKey of 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The InChIKey is AFODIYYQYHHLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-25-10-9-14-11-17-19(28-12-27-17)20(26-2)18(14)16(25)8-5-13-3-6-15(7-4-13)21(22,23)24/h3-4,6-7,11,16H,9-10,12H2,1-2H3.

What are the key properties of 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 389.37 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 71573705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).