6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid

C26H31F3N2O6S — CID 144958375

IUPAC6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid
SMILESCCC(=O)O.CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1CCOc2ccc(C=C3CCCCC3)cc21
InChIInChI=1S/C23H25F3N2O4S.C3H6O2/c1-2-31-22-21(14-18(15-27-22)23(24,25)26)33(29,30)28-10-11-32-20-9-8-17(13-19(20)28)12-16-6-4-3-5-7-16;1-2-3(4)5/h8-9,12-15H,2-7,10-11H2,1H3;2H2,1H3,(H,4,5)
InChIKeyZILLLXIXWJMNLS-UHFFFAOYSA-N
MW556.60 g/mol
LogP5.92
Rot. Bonds6

About 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid

6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid (PubChem CID 144958375) has the molecular formula C26H31F3N2O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid.

Molecular Properties

Compound Name6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid
PubChem CID144958375
Molecular FormulaC26H31F3N2O6S
Molecular Weight556.60 g/mol
Exact Mass556.19
IUPAC Name6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid
SMILESCCC(=O)O.CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1CCOc2ccc(C=C3CCCCC3)cc21
InChIInChI=1S/C23H25F3N2O4S.C3H6O2/c1-2-31-22-21(14-18(15-27-22)23(24,25)26)33(29,30)28-10-11-32-20-9-8-17(13-19(20)28)12-16-6-4-3-5-7-16;1-2-3(4)5/h8-9,12-15H,2-7,10-11H2,1H3;2H2,1H3,(H,4,5)
InChIKeyZILLLXIXWJMNLS-UHFFFAOYSA-N
XLogP5.92
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid?
The IUPAC name of 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid (CID 144958375) is 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid.
What is the SMILES notation for 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid?
The canonical SMILES for 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid is CCC(=O)O.CCOc1ncc(C(F)(F)F)cc1S(=O)(=O)N1CCOc2ccc(C=C3CCCCC3)cc21.
What is the InChIKey of 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid?
The InChIKey is ZILLLXIXWJMNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S.C3H6O2/c1-2-31-22-21(14-18(15-27-22)23(24,25)26)33(29,30)28-10-11-32-20-9-8-17(13-19(20)28)12-16-6-4-3-5-7-16;1-2-3(4)5/h8-9,12-15H,2-7,10-11H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid?
6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid has a molecular weight of 556.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid is sourced from PubChem (CID 144958375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).