ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate

C30H28F4N2O6S — CID 175256564

About ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate

ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate (PubChem CID 175256564) has the molecular formula C30H28F4N2O6S and a molecular weight of 620.62 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate
• PubChem CID: 175256564
• Molecular Formula: C30H28F4N2O6S
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.16
• IUPAC Name: ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C(F)(F)F)cc1OCc1cc(-c2ccnc(C=NS(=O)(=O)C(C)(C)C)c2F)c2occc2c1
• InChI: InChI=1S/C30H28F4N2O6S/c1-5-40-26(37)14-19-6-7-21(30(32,33)34)15-25(19)42-17-18-12-20-9-11-41-28(20)23(13-18)22-8-10-35-24(27(22)31)16-36-43(38,39)29(2,3)4/h6-13,15-16H,5,14,17H2,1-4H3
• InChIKey: HPVHWBOZARMJRN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 108.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate (CID 175256564) is ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)cc1OCc1cc(-c2ccnc(C=NS(=O)(=O)C(C)(C)C)c2F)c2occc2c1.

What is the InChIKey of ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate?

The InChIKey is HPVHWBOZARMJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O6S/c1-5-40-26(37)14-19-6-7-21(30(32,33)34)15-25(19)42-17-18-12-20-9-11-41-28(20)23(13-18)22-8-10-35-24(27(22)31)16-36-43(38,39)29(2,3)4/h6-13,15-16H,5,14,17H2,1-4H3.

What are the key properties of ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate?

ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 620.62 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[2-(tert-butylsulfonyliminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 175256564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).