2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid

C26H25F3N2O8 — CID 91027423

About 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid

2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid (PubChem CID 91027423) has the molecular formula C26H25F3N2O8 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid
• PubChem CID: 91027423
• Molecular Formula: C26H25F3N2O8
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid
• SMILES: O=C(O)C(CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)OCCOCCO
• InChI: InChI=1S/C26H25F3N2O8/c27-26(28,29)20-4-2-1-3-18(20)21-11-15-5-6-16(12-19(15)23(33)30-21)31-14-17(39-25(31)36)13-22(24(34)35)38-10-9-37-8-7-32/h1-6,11-12,17,22,32H,7-10,13-14H2,(H,30,33)(H,34,35)
• InChIKey: IJWKGANKFKBMHO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 138.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid (CID 91027423) is 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid is O=C(O)C(CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)OCCOCCO.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid?

The InChIKey is IJWKGANKFKBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O8/c27-26(28,29)20-4-2-1-3-18(20)21-11-15-5-6-16(12-19(15)23(33)30-21)31-14-17(39-25(31)36)13-22(24(34)35)38-10-9-37-8-7-32/h1-6,11-12,17,22,32H,7-10,13-14H2,(H,30,33)(H,34,35).

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid?

2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid has a molecular weight of 550.49 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]-3-[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]propanoic acid is sourced from PubChem (CID 91027423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).