1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one

C28H25F2N3O4 — CID 91158412

About 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one

1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one (PubChem CID 91158412) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
• PubChem CID: 91158412
• Molecular Formula: C28H25F2N3O4
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
• SMILES: CCOc1nc2c(F)cc(F)cc2n1-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(C)=O
• InChI: InChI=1S/C28H25F2N3O4/c1-3-35-28-32-26-21(30)10-17(29)11-24(26)33(28)23-6-4-5-20-22(14-37-27(20)23)31-18-7-8-19-16(9-15(2)34)13-36-25(19)12-18/h4-8,10-12,16,22,31H,3,9,13-14H2,1-2H3
• InChIKey: LCILEUKUEBCBBS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The IUPAC name of 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one (CID 91158412) is 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one.

What is the SMILES notation for 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The canonical SMILES for 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one is CCOc1nc2c(F)cc(F)cc2n1-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(C)=O.

What is the InChIKey of 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The InChIKey is LCILEUKUEBCBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-3-35-28-32-26-21(30)10-17(29)11-24(26)33(28)23-6-4-5-20-22(14-37-27(20)23)31-18-7-8-19-16(9-15(2)34)13-36-25(19)12-18/h4-8,10-12,16,22,31H,3,9,13-14H2,1-2H3.

What are the key properties of 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one has a molecular weight of 505.52 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one is sourced from PubChem (CID 91158412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).