3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C28H33F3N2O7S — CID 123783194

About 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 123783194) has the molecular formula C28H33F3N2O7S and a molecular weight of 598.64 g/mol. Its IUPAC name is 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 123783194
• Molecular Formula: C28H33F3N2O7S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.20
• IUPAC Name: 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC1(C)CCC(=Cc2ccc3c(c2)N(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)CC(CCC(=O)O)O3)CC1
• InChI: InChI=1S/C28H33F3N2O7S/c1-27(2)9-7-18(8-10-27)13-19-3-5-23-22(14-19)33(17-21(40-23)4-6-25(35)36)41(37,38)24-15-20(28(29,30)31)16-32-26(24)39-12-11-34/h3,5,13-16,21,34H,4,6-12,17H2,1-2H3,(H,35,36)
• InChIKey: FWRJYZASXAMGQB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 123783194) is 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC1(C)CCC(=Cc2ccc3c(c2)N(S(=O)(=O)c2cc(C(F)(F)F)cnc2OCCO)CC(CCC(=O)O)O3)CC1.

What is the InChIKey of 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is FWRJYZASXAMGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O7S/c1-27(2)9-7-18(8-10-27)13-19-3-5-23-22(14-19)33(17-21(40-23)4-6-25(35)36)41(37,38)24-15-20(28(29,30)31)16-32-26(24)39-12-11-34/h3,5,13-16,21,34H,4,6-12,17H2,1-2H3,(H,35,36).

What are the key properties of 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 598.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4,4-dimethylcyclohexylidene)methyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 123783194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).