2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate

C80H70BF3O20 — CID 157196401

About 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate

2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate (PubChem CID 157196401) has the molecular formula C80H70BF3O20 and a molecular weight of 1419.23 g/mol. Its IUPAC name is 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate
• PubChem CID: 157196401
• Molecular Formula: C80H70BF3O20
• Molecular Weight: 1419.23 g/mol
• Exact Mass: 1418.45
• IUPAC Name: 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)Cc1coc2cc(O[C@@H]3CCc4c(O)ccc(F)c43)ccc12.COC(=O)Cc1coc2cc(O[C@@H]3CCc4c(Oc5ccc(OC)cc5)ccc(F)c43)ccc12.COc1ccc(B(O)O)cc1.COc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(CC(=O)O)coc3c2)cc1
• InChI: InChI=1S/C27H23FO6.C26H21FO6.C20H17FO5.C7H9BO3/c1-30-17-3-5-18(6-4-17)33-23-12-10-22(28)27-21(23)9-11-24(27)34-19-7-8-20-16(13-26(29)31-2)15-32-25(20)14-19;1-30-16-2-4-17(5-3-16)32-22-11-9-21(27)26-20(22)8-10-23(26)33-18-6-7-19-15(12-25(28)29)14-31-24(19)13-18;1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-4-14-16(22)6-5-15(21)20(14)17;1-11-7-4-2-6(3-5-7)8(9)10/h3-8,10,12,14-15,24H,9,11,13H2,1-2H3;2-7,9,11,13-14,23H,8,10,12H2,1H3,(H,28,29);2-3,5-6,9-10,17,22H,4,7-8H2,1H3;2-5,9-10H,1H3/t24-;23-;17-;/m111./s1
• InChIKey: AQHKNTPVCLWHCD-GXBKGIATSA-N
• XLogP: 15.66
• TPSA: 263.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.23
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate?

The IUPAC name of 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate (CID 157196401) is 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate.

What is the SMILES notation for 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate?

The canonical SMILES for 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate is COC(=O)Cc1coc2cc(O[C@@H]3CCc4c(O)ccc(F)c43)ccc12.COC(=O)Cc1coc2cc(O[C@@H]3CCc4c(Oc5ccc(OC)cc5)ccc(F)c43)ccc12.COc1ccc(B(O)O)cc1.COc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(CC(=O)O)coc3c2)cc1.

What is the InChIKey of 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate?

The InChIKey is AQHKNTPVCLWHCD-GXBKGIATSA-N. The full InChI is InChI=1S/C27H23FO6.C26H21FO6.C20H17FO5.C7H9BO3/c1-30-17-3-5-18(6-4-17)33-23-12-10-22(28)27-21(23)9-11-24(27)34-19-7-8-20-16(13-26(29)31-2)15-32-25(20)14-19;1-30-16-2-4-17(5-3-16)32-22-11-9-21(27)26-20(22)8-10-23(26)33-18-6-7-19-15(12-25(28)29)14-31-24(19)13-18;1-24-19(23)8-11-10-25-18-9-12(2-3-13(11)18)26-17-7-4-14-16(22)6-5-15(21)20(14)17;1-11-7-4-2-6(3-5-7)8(9)10/h3-8,10,12,14-15,24H,9,11,13H2,1-2H3;2-7,9,11,13-14,23H,8,10,12H2,1H3,(H,28,29);2-3,5-6,9-10,17,22H,4,7-8H2,1H3;2-5,9-10H,1H3/t24-;23-;17-;/m111./s1.

What are the key properties of 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate?

2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate has a molecular weight of 1419.23 g/mol, XLogP of 15.66, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetic acid;(4-methoxyphenyl)boronic acid;methyl 2-[6-[[(1R)-7-fluoro-4-hydroxy-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate;methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 157196401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).