3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C31H28F6N2O4 — CID 78101211

About 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 78101211) has the molecular formula C31H28F6N2O4 and a molecular weight of 606.56 g/mol. Its IUPAC name is 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 78101211
• Molecular Formula: C31H28F6N2O4
• Molecular Weight: 606.56 g/mol
• Exact Mass: 606.20
• IUPAC Name: 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: COc1cc2ccc(C3CN(Cc4cccc(OC(F)(F)F)c4)c4ccccc4N3CC(O)C(F)(F)F)cc2cc1OC
• InChI: InChI=1S/C31H28F6N2O4/c1-41-27-14-20-10-11-21(13-22(20)15-28(27)42-2)26-17-38(16-19-6-5-7-23(12-19)43-31(35,36)37)24-8-3-4-9-25(24)39(26)18-29(40)30(32,33)34/h3-15,26,29,40H,16-18H2,1-2H3
• InChIKey: PHCRRYJFGMWQCP-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 78101211) is 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is COc1cc2ccc(C3CN(Cc4cccc(OC(F)(F)F)c4)c4ccccc4N3CC(O)C(F)(F)F)cc2cc1OC.

What is the InChIKey of 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is PHCRRYJFGMWQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N2O4/c1-41-27-14-20-10-11-21(13-22(20)15-28(27)42-2)26-17-38(16-19-6-5-7-23(12-19)43-31(35,36)37)24-8-3-4-9-25(24)39(26)18-29(40)30(32,33)34/h3-15,26,29,40H,16-18H2,1-2H3.

What are the key properties of 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?

3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 606.56 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6,7-dimethoxynaphthalen-2-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 78101211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).