1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate

C98H98F19NO21S2 — CID 159795461

About 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate

1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (PubChem CID 159795461) has the molecular formula C98H98F19NO21S2 and a molecular weight of 2050.94 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
• PubChem CID: 159795461
• Molecular Formula: C98H98F19NO21S2
• Molecular Weight: 2050.94 g/mol
• Exact Mass: 2049.58
• IUPAC Name: 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
• SMILES: CC(=O)Cc1ccc(F)cc1F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2c(F)cc(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2c(F)cc(F)cc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2c(F)cc(F)cc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(F)cc(F)cc2c1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C30H28F3NO4.C20H20F6O6S.C20H21F5O6S.C19H21F3O4.C9H8F2O/c1-6-36-29(35)28(38-30(3,4)5)22-15(2)26(33)25-19(13-17(31)14-20(25)32)24(22)18-7-8-21-23-16(10-12-37-21)9-11-34-27(18)23;1-6-30-18(27)17(31-19(3,4)5)13-9(2)15(23)14-11(7-10(21)8-12(14)22)16(13)32-33(28,29)20(24,25)26;1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-12-13(8-11(21)9-14(12)22)16(15)31-32(27,28)20(23,24)25;1-6-25-18(24)17(26-19(3,4)5)13-9(2)15(22)14-11(16(13)23)7-10(20)8-12(14)21;1-6(12)4-7-2-3-8(10)5-9(7)11/h7-9,11,13-14,28H,6,10,12H2,1-5H3;7-8,17H,6H2,1-5H3;7-9,17H,6H2,1-5H3;7-8,17,23H,6H2,1-5H3;2-3,5H,4H2,1H3/t28-;3*17-;/m0000./s1
• InChIKey: NJCMXMYLGXJZRV-PPFSSZFASA-N
• XLogP: 24.21
• TPSA: 288.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.94
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?

The IUPAC name of 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (CID 159795461) is 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.

What is the SMILES notation for 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?

The canonical SMILES for 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is CC(=O)Cc1ccc(F)cc1F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2c(F)cc(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2c(F)cc(F)cc2c1O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2c(F)cc(F)cc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(F)cc(F)cc2c1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?

The InChIKey is NJCMXMYLGXJZRV-PPFSSZFASA-N. The full InChI is InChI=1S/C30H28F3NO4.C20H20F6O6S.C20H21F5O6S.C19H21F3O4.C9H8F2O/c1-6-36-29(35)28(38-30(3,4)5)22-15(2)26(33)25-19(13-17(31)14-20(25)32)24(22)18-7-8-21-23-16(10-12-37-21)9-11-34-27(18)23;1-6-30-18(27)17(31-19(3,4)5)13-9(2)15(23)14-11(7-10(21)8-12(14)22)16(13)32-33(28,29)20(24,25)26;1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-12-13(8-11(21)9-14(12)22)16(15)31-32(27,28)20(23,24)25;1-6-25-18(24)17(26-19(3,4)5)13-9(2)15(22)14-11(16(13)23)7-10(20)8-12(14)21;1-6(12)4-7-2-3-8(10)5-9(7)11/h7-9,11,13-14,28H,6,10,12H2,1-5H3;7-8,17H,6H2,1-5H3;7-9,17H,6H2,1-5H3;7-8,17,23H,6H2,1-5H3;2-3,5H,4H2,1H3/t28-;3*17-;/m0000./s1.

What are the key properties of 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?

1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate has a molecular weight of 2050.94 g/mol, XLogP of 24.21, 23 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)propan-2-one;ethyl (2S)-2-[5,7-difluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,5,7-trifluoro-1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[4,5,7-trifluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is sourced from PubChem (CID 159795461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).