3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C54H48Cl2N8O11 — CID 171549336

About 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 171549336) has the molecular formula C54H48Cl2N8O11 and a molecular weight of 1055.93 g/mol. Its IUPAC name is 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 171549336
• Molecular Formula: C54H48Cl2N8O11
• Molecular Weight: 1055.93 g/mol
• Exact Mass: 1054.28
• IUPAC Name: 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC(=O)Nc1ccc(-c2oc3c(C(C)Oc4ccc(Cl)nc4C(N)=O)cc(C)cc3c(=O)c2C)cc1.Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H24ClN5O6.C27H24ClN3O5/c1-12(2)36-26-29-10-16(11-30-26)23-14(4)22(34)18-9-13(3)8-17(24(18)38-23)15(5)37-19-6-7-20(28)31-21(19)25-32-27(35)39-33-25;1-13-11-19(15(3)35-21-9-10-22(28)31-23(21)27(29)34)26-20(12-13)24(33)14(2)25(36-26)17-5-7-18(8-6-17)30-16(4)32/h6-12,15H,1-5H3,(H,32,33,35);5-12,15H,1-4H3,(H2,29,34)(H,30,32)
• InChIKey: JQGNKHCRZMCSQO-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 270.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.93
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 171549336) is 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is CC(=O)Nc1ccc(-c2oc3c(C(C)Oc4ccc(Cl)nc4C(N)=O)cc(C)cc3c(=O)c2C)cc1.Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JQGNKHCRZMCSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O6.C27H24ClN3O5/c1-12(2)36-26-29-10-16(11-30-26)23-14(4)22(34)18-9-13(3)8-17(24(18)38-23)15(5)37-19-6-7-20(28)31-21(19)25-32-27(35)39-33-25;1-13-11-19(15(3)35-21-9-10-22(28)31-23(21)27(29)34)26-20(12-13)24(33)14(2)25(36-26)17-5-7-18(8-6-17)30-16(4)32/h6-12,15H,1-5H3,(H,32,33,35);5-12,15H,1-4H3,(H2,29,34)(H,30,32).

What are the key properties of 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1055.93 g/mol, XLogP of 10.51, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(4-acetamidophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]-6-chloropyridine-2-carboxamide;3-[6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 171549336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).