3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one

C146H113Cl5F5N19O11 — CID 157263971

About 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one

3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one (PubChem CID 157263971) has the molecular formula C146H113Cl5F5N19O11 and a molecular weight of 2581.89 g/mol. Its IUPAC name is 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one.

Molecular Properties

• Compound Name: 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one
• PubChem CID: 157263971
• Molecular Formula: C146H113Cl5F5N19O11
• Molecular Weight: 2581.89 g/mol
• Exact Mass: 2577.72
• IUPAC Name: 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one
• SMILES: C=C(O)c1ccc(CC(=O)C(Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.Cc1ccc(CC(=O)C(Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.Cc1ccc(CC(=O)C(Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(Cc1ccc2[nH]ccc2c1)C(Cc1ccccc1)c1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-].O=C(Cc1ccc2[nH]ccc2c1)C(Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-]
• InChI: InChI=1S/C30H23ClN6O2.C29H21ClF2N2O2.C29H22ClF2NO3.C29H23ClFN5O2.C29H24ClN5O2/c31-24-8-11-28(36-19-33-34-35-36)25(17-24)23-7-10-29(37(39)18-23)26(15-20-4-2-1-3-5-20)30(38)16-21-6-9-27-22(14-21)12-13-32-27;30-23-8-9-24(31)28(29(23)32)21-7-11-26(34(36)17-21)22(15-18-4-2-1-3-5-18)27(35)16-19-6-10-25-20(14-19)12-13-33-25;1-18(34)21-9-7-20(8-10-21)16-27(35)23(15-19-5-3-2-4-6-19)26-14-11-22(17-33(26)36)28-25(31)13-12-24(30)29(28)32;1-19-2-4-21(5-3-19)15-29(37)26(14-20-6-10-24(31)11-7-20)28-12-8-22(17-36(28)38)25-16-23(30)9-13-27(25)35-18-32-33-34-35;1-20-7-9-22(10-8-20)16-29(36)26(15-21-5-3-2-4-6-21)28-13-11-23(18-35(28)37)25-17-24(30)12-14-27(25)34-19-31-32-33-34/h1-14,17-19,26,32H,15-16H2;1-14,17,22,33H,15-16H2;2-14,17,23,34H,1,15-16H2;2-13,16-18,26H,14-15H2,1H3;2-14,17-19,26H,15-16H2,1H3
• InChIKey: AXUAZZIDHXQAEA-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 402.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2581.89
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one?

The IUPAC name of 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one (CID 157263971) is 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one.

What is the SMILES notation for 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one?

The canonical SMILES for 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one is C=C(O)c1ccc(CC(=O)C(Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.Cc1ccc(CC(=O)C(Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.Cc1ccc(CC(=O)C(Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(Cc1ccc2[nH]ccc2c1)C(Cc1ccccc1)c1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-].O=C(Cc1ccc2[nH]ccc2c1)C(Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].

What is the InChIKey of 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one?

The InChIKey is AXUAZZIDHXQAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN6O2.C29H21ClF2N2O2.C29H22ClF2NO3.C29H23ClFN5O2.C29H24ClN5O2/c31-24-8-11-28(36-19-33-34-35-36)25(17-24)23-7-10-29(37(39)18-23)26(15-20-4-2-1-3-5-20)30(38)16-21-6-9-27-22(14-21)12-13-32-27;30-23-8-9-24(31)28(29(23)32)21-7-11-26(34(36)17-21)22(15-18-4-2-1-3-5-18)27(35)16-19-6-10-25-20(14-19)12-13-33-25;1-18(34)21-9-7-20(8-10-21)16-27(35)23(15-19-5-3-2-4-6-19)26-14-11-22(17-33(26)36)28-25(31)13-12-24(30)29(28)32;1-19-2-4-21(5-3-19)15-29(37)26(14-20-6-10-24(31)11-7-20)28-12-8-22(17-36(28)38)25-16-23(30)9-13-27(25)35-18-32-33-34-35;1-20-7-9-22(10-8-20)16-29(36)26(15-21-5-3-2-4-6-21)28-13-11-23(18-35(28)37)25-17-24(30)12-14-27(25)34-19-31-32-33-34/h1-14,17-19,26,32H,15-16H2;1-14,17,22,33H,15-16H2;2-14,17,23,34H,1,15-16H2;2-13,16-18,26H,14-15H2,1H3;2-14,17-19,26H,15-16H2,1H3.

What are the key properties of 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one?

3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one has a molecular weight of 2581.89 g/mol, XLogP of 28.62, 39 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one is sourced from PubChem (CID 157263971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).