1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate

C28H31F3N2O10 — CID 163765704

About 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate

1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate (PubChem CID 163765704) has the molecular formula C28H31F3N2O10 and a molecular weight of 612.55 g/mol. Its IUPAC name is 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate.

Molecular Properties

• Compound Name: 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
• PubChem CID: 163765704
• Molecular Formula: C28H31F3N2O10
• Molecular Weight: 612.55 g/mol
• Exact Mass: 612.19
• IUPAC Name: 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
• SMILES: O=C(OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(O)O1)OC(COCCO)COCCO
• InChI: InChI=1S/C28H31F3N2O10/c29-28(30,31)23-4-2-1-3-21(23)24-11-17-5-6-18(12-22(17)25(36)32-24)33-13-19(42-26(33)37)16-41-27(38)43-20(14-39-9-7-34)15-40-10-8-35/h1-6,11-12,19-20,26,34-35,37H,7-10,13-16H2,(H,32,36)
• InChIKey: MCBVCHCIUFKRPM-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 160.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.55
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate?

The IUPAC name of 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate (CID 163765704) is 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate.

What is the SMILES notation for 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate?

The canonical SMILES for 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate is O=C(OCC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(O)O1)OC(COCCO)COCCO.

What is the InChIKey of 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate?

The InChIKey is MCBVCHCIUFKRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O10/c29-28(30,31)23-4-2-1-3-21(23)24-11-17-5-6-18(12-22(17)25(36)32-24)33-13-19(42-26(33)37)16-41-27(38)43-20(14-39-9-7-34)15-40-10-8-35/h1-6,11-12,19-20,26,34-35,37H,7-10,13-16H2,(H,32,36).

What are the key properties of 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate?

1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate has a molecular weight of 612.55 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate is sourced from PubChem (CID 163765704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).