[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

C26H23F3N2O6 — CID 5188043

About [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (PubChem CID 5188043) has the molecular formula C26H23F3N2O6 and a molecular weight of 516.47 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• PubChem CID: 5188043
• Molecular Formula: C26H23F3N2O6
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.15
• IUPAC Name: [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• SMILES: COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C26H23F3N2O6/c1-35-23-12-17-10-11-30(25(32)16-6-8-19(9-7-16)31(33)34)22(21(17)14-24(23)36-2)15-37-20-5-3-4-18(13-20)26(27,28)29/h3-9,12-14,22H,10-11,15H2,1-2H3
• InChIKey: HRMTYHIXQPAFSM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (CID 5188043) is [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2.

What is the InChIKey of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The InChIKey is HRMTYHIXQPAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6/c1-35-23-12-17-10-11-30(25(32)16-6-8-19(9-7-16)31(33)34)22(21(17)14-24(23)36-2)15-37-20-5-3-4-18(13-20)26(27,28)29/h3-9,12-14,22H,10-11,15H2,1-2H3.

What are the key properties of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 516.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 5188043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).