2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

C26H16F5N3O4 — CID 70645761

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70645761) has the molecular formula C26H16F5N3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
• PubChem CID: 70645761
• Molecular Formula: C26H16F5N3O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.11
• IUPAC Name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1
• InChI: InChI=1S/C26H16F5N3O4/c27-25(28,29)16-5-7-19-13(10-16)2-1-9-34(19)23-22(14-4-8-20-21(12-14)38-26(30,31)37-20)32-17-6-3-15(24(35)36)11-18(17)33-23/h3-8,10-12H,1-2,9H2,(H,35,36)
• InChIKey: IZSVUELAFFWTTC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?

The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (CID 70645761) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.

What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?

The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCc4cc(C(F)(F)F)ccc43)nc2c1.

What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?

The InChIKey is IZSVUELAFFWTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F5N3O4/c27-25(28,29)16-5-7-19-13(10-16)2-1-9-34(19)23-22(14-4-8-20-21(12-14)38-26(30,31)37-20)32-17-6-3-15(24(35)36)11-18(17)33-23/h3-8,10-12H,1-2,9H2,(H,35,36).

What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 529.42 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).