sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H23F2N2NaO4 — CID 158586217

About sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 158586217) has the molecular formula C28H23F2N2NaO4 and a molecular weight of 512.49 g/mol. Its IUPAC name is sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 158586217
• Molecular Formula: C28H23F2N2NaO4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.15
• IUPAC Name: sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: CCc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Cc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+]
• InChI: InChI=1S/C28H24F2N2O4.Na/c1-2-25-31-27-21(30)11-18(29)12-23(27)32(25)22-5-3-4-20-16(14-36-28(20)22)8-15-6-7-19-17(10-26(33)34)13-35-24(19)9-15;/h3-7,9,11-12,16-17H,2,8,10,13-14H2,1H3,(H,33,34);/q;+1/p-1/t16-,17-;/m1./s1
• InChIKey: HTVYRPBXZNVONX-GBNZRNLASA-M
• XLogP: 1.20
• TPSA: 76.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 158586217) is sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is CCc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Cc1ccc2c(c1)OC[C@H]2CC(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is HTVYRPBXZNVONX-GBNZRNLASA-M. The full InChI is InChI=1S/C28H24F2N2O4.Na/c1-2-25-31-27-21(30)11-18(29)12-23(27)32(25)22-5-3-4-20-16(14-36-28(20)22)8-15-6-7-19-17(10-26(33)34)13-35-24(19)9-15;/h3-7,9,11-12,16-17H,2,8,10,13-14H2,1H3,(H,33,34);/q;+1/p-1/t16-,17-;/m1./s1.

What are the key properties of sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?

sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 512.49 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 158586217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).