2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C29H30F3NO7S — CID 121471817

About 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 121471817) has the molecular formula C29H30F3NO7S and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• PubChem CID: 121471817
• Molecular Formula: C29H30F3NO7S
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(C(F)(F)F)c(COc2cc3c(cn2)C(CC(=O)O)CO3)c1
• InChI: InChI=1S/C29H30F3NO7S/c1-17-9-22(38-7-4-8-41(3,36)37)10-18(2)28(17)19-5-6-24(29(30,31)32)21(11-19)16-40-26-13-25-23(14-33-26)20(15-39-25)12-27(34)35/h5-6,9-11,13-14,20H,4,7-8,12,15-16H2,1-3H3,(H,34,35)
• InChIKey: GXGXDZHSFYLHFO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 121471817) is 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(C(F)(F)F)c(COc2cc3c(cn2)C(CC(=O)O)CO3)c1.

What is the InChIKey of 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The InChIKey is GXGXDZHSFYLHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO7S/c1-17-9-22(38-7-4-8-41(3,36)37)10-18(2)28(17)19-5-6-24(29(30,31)32)21(11-19)16-40-26-13-25-23(14-33-26)20(15-39-25)12-27(34)35/h5-6,9-11,13-14,20H,4,7-8,12,15-16H2,1-3H3,(H,34,35).

What are the key properties of 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 593.62 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 121471817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).