3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate

C139H119Cl5F19N5O19 — CID 162163670

About 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate

3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate (PubChem CID 162163670) has the molecular formula C139H119Cl5F19N5O19 and a molecular weight of 2701.72 g/mol. Its IUPAC name is 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate.

Molecular Properties

• Compound Name: 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate
• PubChem CID: 162163670
• Molecular Formula: C139H119Cl5F19N5O19
• Molecular Weight: 2701.72 g/mol
• Exact Mass: 2697.66
• IUPAC Name: 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate
• SMILES: C=C(O)c1ccc(CC(=O)C(CC2CC2(C)C)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.C=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CCOC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.COC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C29H27ClF3NO4.C28H22ClF6NO4.C28H25ClF3NO4.C27H22ClF4NO3.C27H23ClF3NO4/c1-16(35)18-6-4-17(5-7-18)12-24(36)21(13-20-14-29(20,2)3)23-10-8-19(15-34(23)37)26-25(38-28(32)33)11-9-22(30)27(26)31;1-14(37)16-4-2-15(3-5-16)10-23(38)19(11-18-12-20(18)28(33,34)35)22-8-6-17(13-36(22)39)25-24(40-27(31)32)9-7-21(29)26(25)30;1-2-37-28(35)18-7-5-17(6-8-18)14-24(34)21(13-16-3-4-16)23-12-9-19(15-33(23)36)25-20(27(31)32)10-11-22(29)26(25)30;1-14(34)18-6-4-16(11-22(18)29)12-24(35)20(10-15-2-3-15)23-9-5-17(13-33(23)36)25-19(27(31)32)7-8-21(28)26(25)30;1-36-27(34)17-6-4-16(5-7-17)13-23(33)20(12-15-2-3-15)22-11-8-18(14-32(22)35)24-19(26(30)31)9-10-21(28)25(24)29/h4-11,15,20-21,28,35H,1,12-14H2,2-3H3;2-9,13,18-20,27,37H,1,10-12H2;5-12,15-16,21,27H,2-4,13-14H2,1H3;4-9,11,13,15,20,27,34H,1-3,10,12H2;4-11,14-15,20,26H,2-3,12-13H2,1H3
• InChIKey: ZMVHROCRFUQOLR-UHFFFAOYSA-N
• XLogP: 34.50
• TPSA: 351.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2701.72
LogP ≤ 5	34.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate?

The IUPAC name of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate (CID 162163670) is 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate.

What is the SMILES notation for 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate?

The canonical SMILES for 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate is C=C(O)c1ccc(CC(=O)C(CC2CC2(C)C)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.C=C(O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.C=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.CCOC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.COC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate?

The InChIKey is ZMVHROCRFUQOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3NO4.C28H22ClF6NO4.C28H25ClF3NO4.C27H22ClF4NO3.C27H23ClF3NO4/c1-16(35)18-6-4-17(5-7-18)12-24(36)21(13-20-14-29(20,2)3)23-10-8-19(15-34(23)37)26-25(38-28(32)33)11-9-22(30)27(26)31;1-14(37)16-4-2-15(3-5-16)10-23(38)19(11-18-12-20(18)28(33,34)35)22-8-6-17(13-36(22)39)25-24(40-27(31)32)9-7-21(29)26(25)30;1-2-37-28(35)18-7-5-17(6-8-18)14-24(34)21(13-16-3-4-16)23-12-9-19(15-33(23)36)25-20(27(31)32)10-11-22(29)26(25)30;1-14(34)18-6-4-16(11-22(18)29)12-24(35)20(10-15-2-3-15)23-9-5-17(13-33(23)36)25-19(27(31)32)7-8-21(28)26(25)30;1-36-27(34)17-6-4-16(5-7-17)13-23(33)20(12-15-2-3-15)22-11-8-18(14-32(22)35)24-19(26(30)31)9-10-21(28)25(24)29/h4-11,15,20-21,28,35H,1,12-14H2,2-3H3;2-9,13,18-20,27,37H,1,10-12H2;5-12,15-16,21,27H,2-4,13-14H2,1H3;4-9,11,13,15,20,27,34H,1-3,10,12H2;4-11,14-15,20,26H,2-3,12-13H2,1H3.

What are the key properties of 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate?

3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate has a molecular weight of 2701.72 g/mol, XLogP of 34.50, 48 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-[2-(trifluoromethyl)cyclopropyl]butan-2-one;3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[3-fluoro-4-(1-hydroxyethenyl)phenyl]butan-2-one;ethyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate;methyl 4-[3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]benzoate is sourced from PubChem (CID 162163670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).