2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol

C90H92F6N2O20 — CID 159481050

About 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol

2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol (PubChem CID 159481050) has the molecular formula C90H92F6N2O20 and a molecular weight of 1635.71 g/mol. Its IUPAC name is 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol.

Molecular Properties

• Compound Name: 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol
• PubChem CID: 159481050
• Molecular Formula: C90H92F6N2O20
• Molecular Weight: 1635.71 g/mol
• Exact Mass: 1634.61
• IUPAC Name: 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol
• SMILES: CCOC(=O)C(=O)c1cc2cc(C)ccc2o1.CCOC(=O)C(F)(F)c1cc2cc(C)ccc2o1.COC(COc1ccc(C)cc1)OC.Cc1ccc(O)cc1.Cc1ccc2oc(C(F)(F)C(=O)N[C@H](CN3CCCC3)[C@H](O)c3ccc4c(c3)OCCO4)cc2c1.Cc1ccc2oc(C(F)(F)C(=O)O)cc2c1.Cc1ccc2occc2c1
• InChI: InChI=1S/C26H28F2N2O5.C13H12F2O3.C13H12O4.C11H8F2O3.C11H16O3.C9H8O.C7H8O/c1-16-4-6-20-18(12-16)14-23(35-20)26(27,28)25(32)29-19(15-30-8-2-3-9-30)24(31)17-5-7-21-22(13-17)34-11-10-33-21;1-3-17-12(16)13(14,15)11-7-9-6-8(2)4-5-10(9)18-11;1-3-16-13(15)12(14)11-7-9-6-8(2)4-5-10(9)17-11;1-6-2-3-8-7(4-6)5-9(16-8)11(12,13)10(14)15;1-9-4-6-10(7-5-9)14-8-11(12-2)13-3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-4-7(8)5-3-6/h4-7,12-14,19,24,31H,2-3,8-11,15H2,1H3,(H,29,32);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);4-7,11H,8H2,1-3H3;2-6H,1H3;2-5,8H,1H3/t19-,24-;;;;;;/m1....../s1
• InChIKey: LWZVSTAXGHTYCB-DEJAWPTISA-N
• XLogP: 19.15
• TPSA: 291.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.71
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol?

The IUPAC name of 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol (CID 159481050) is 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol.

What is the SMILES notation for 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol?

The canonical SMILES for 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol is CCOC(=O)C(=O)c1cc2cc(C)ccc2o1.CCOC(=O)C(F)(F)c1cc2cc(C)ccc2o1.COC(COc1ccc(C)cc1)OC.Cc1ccc(O)cc1.Cc1ccc2oc(C(F)(F)C(=O)N[C@H](CN3CCCC3)[C@H](O)c3ccc4c(c3)OCCO4)cc2c1.Cc1ccc2oc(C(F)(F)C(=O)O)cc2c1.Cc1ccc2occc2c1.

What is the InChIKey of 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol?

The InChIKey is LWZVSTAXGHTYCB-DEJAWPTISA-N. The full InChI is InChI=1S/C26H28F2N2O5.C13H12F2O3.C13H12O4.C11H8F2O3.C11H16O3.C9H8O.C7H8O/c1-16-4-6-20-18(12-16)14-23(35-20)26(27,28)25(32)29-19(15-30-8-2-3-9-30)24(31)17-5-7-21-22(13-17)34-11-10-33-21;1-3-17-12(16)13(14,15)11-7-9-6-8(2)4-5-10(9)18-11;1-3-16-13(15)12(14)11-7-9-6-8(2)4-5-10(9)17-11;1-6-2-3-8-7(4-6)5-9(16-8)11(12,13)10(14)15;1-9-4-6-10(7-5-9)14-8-11(12-2)13-3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-4-7(8)5-3-6/h4-7,12-14,19,24,31H,2-3,8-11,15H2,1H3,(H,29,32);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);4-7,11H,8H2,1-3H3;2-6H,1H3;2-5,8H,1H3/t19-,24-;;;;;;/m1....../s1.

What are the key properties of 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol?

2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol has a molecular weight of 1635.71 g/mol, XLogP of 19.15, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetic acid;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetamide;1-(2,2-dimethoxyethoxy)-4-methylbenzene;ethyl 2,2-difluoro-2-(5-methyl-1-benzofuran-2-yl)acetate;ethyl 2-(5-methyl-1-benzofuran-2-yl)-2-oxoacetate;5-methyl-1-benzofuran;4-methylphenol is sourced from PubChem (CID 159481050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).