1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid

C52H58BF7O15 — CID 167666739

About 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid

1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid (PubChem CID 167666739) has the molecular formula C52H58BF7O15 and a molecular weight of 1066.82 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid
• PubChem CID: 167666739
• Molecular Formula: C52H58BF7O15
• Molecular Weight: 1066.82 g/mol
• Exact Mass: 1066.38
• IUPAC Name: 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid
• SMILES: COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.COc1cccc(O)c1C(=O)C[C@@H]1C[C@@H]1F.COc1cccc(O)c1C(=O)O.COc1cccc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C19H24BF3O5.C13H13F3O3.C12H13FO3.C8H8O4/c1-18(2)19(3,4)28-20(27-18)11-8-14(25-5)16(15(9-11)26-17(22)23)13(24)7-10-6-12(10)21;1-18-10-3-2-4-11(19-13(15)16)12(10)9(17)6-7-5-8(7)14;1-16-11-4-2-3-9(14)12(11)10(15)6-7-5-8(7)13;1-12-6-4-2-3-5(9)7(6)8(10)11/h8-10,12,17H,6-7H2,1-5H3;2-4,7-8,13H,5-6H2,1H3;2-4,7-8,14H,5-6H2,1H3;2-4,9H,1H3,(H,10,11)/t10-,12-;2*7-,8-;/m000./s1
• InChIKey: STFARKZDKKTQQA-XSIBNXLOSA-N
• XLogP: 10.18
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.82
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid?

The IUPAC name of 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid (CID 167666739) is 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid.

What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid?

The canonical SMILES for 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.COc1cccc(O)c1C(=O)C[C@@H]1C[C@@H]1F.COc1cccc(O)c1C(=O)O.COc1cccc(OC(F)F)c1C(=O)C[C@@H]1C[C@@H]1F.

What is the InChIKey of 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid?

The InChIKey is STFARKZDKKTQQA-XSIBNXLOSA-N. The full InChI is InChI=1S/C19H24BF3O5.C13H13F3O3.C12H13FO3.C8H8O4/c1-18(2)19(3,4)28-20(27-18)11-8-14(25-5)16(15(9-11)26-17(22)23)13(24)7-10-6-12(10)21;1-18-10-3-2-4-11(19-13(15)16)12(10)9(17)6-7-5-8(7)14;1-16-11-4-2-3-9(14)12(11)10(15)6-7-5-8(7)13;1-12-6-4-2-3-5(9)7(6)8(10)11/h8-10,12,17H,6-7H2,1-5H3;2-4,7-8,13H,5-6H2,1H3;2-4,7-8,14H,5-6H2,1H3;2-4,9H,1H3,(H,10,11)/t10-,12-;2*7-,8-;/m000./s1.

What are the key properties of 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid?

1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid has a molecular weight of 1066.82 g/mol, XLogP of 10.18, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-6-methoxyphenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;1-[2-(difluoromethoxy)-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(1R,2S)-2-fluorocyclopropyl]ethanone;2-[(1R,2S)-2-fluorocyclopropyl]-1-(2-hydroxy-6-methoxyphenyl)ethanone;2-hydroxy-6-methoxybenzoic acid is sourced from PubChem (CID 167666739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).