2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid

C26H33F3N2O7S — CID 144958552

About 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid

2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid (PubChem CID 144958552) has the molecular formula C26H33F3N2O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid
• PubChem CID: 144958552
• Molecular Formula: C26H33F3N2O7S
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid
• SMILES: CC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C(F)(F)F)cnc1OCCO)CCO2)C(C)C.CCC(=O)O
• InChI: InChI=1S/C23H27F3N2O5S.C3H6O2/c1-4-17(15(2)3)11-16-5-6-20-19(12-16)28(7-9-32-20)34(30,31)21-13-18(23(24,25)26)14-27-22(21)33-10-8-29;1-2-3(4)5/h5-6,11-15,29H,4,7-10H2,1-3H3;2H2,1H3,(H,4,5)/b17-11+
• InChIKey: WTVPLIWJSKFPBK-SJDTYFKWSA-N
• XLogP: 4.99
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid?

The IUPAC name of 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid (CID 144958552) is 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid.

What is the SMILES notation for 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid?

The canonical SMILES for 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid is CC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C(F)(F)F)cnc1OCCO)CCO2)C(C)C.CCC(=O)O.

What is the InChIKey of 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid?

The InChIKey is WTVPLIWJSKFPBK-SJDTYFKWSA-N. The full InChI is InChI=1S/C23H27F3N2O5S.C3H6O2/c1-4-17(15(2)3)11-16-5-6-20-19(12-16)28(7-9-32-20)34(30,31)21-13-18(23(24,25)26)14-27-22(21)33-10-8-29;1-2-3(4)5/h5-6,11-15,29H,4,7-10H2,1-3H3;2H2,1H3,(H,4,5)/b17-11+;.

What are the key properties of 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid?

2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid has a molecular weight of 574.62 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[6-[(E)-2-ethyl-3-methylbut-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanol;propanoic acid is sourced from PubChem (CID 144958552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).