3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C31H26FN4O7- — CID 59351663

About 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59351663) has the molecular formula C31H26FN4O7- and a molecular weight of 585.57 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59351663
• Molecular Formula: C31H26FN4O7-
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.18
• IUPAC Name: 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCCOc1cc(=O)n(CC(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F
• InChI: InChI=1S/C31H27FN4O7/c1-3-14-42-28-16-27(38)35(18-26(37)19-10-12-22(41-2)13-11-19)31(40)36(28)17-21-9-8-20(15-25(21)32)23-6-4-5-7-24(23)29-33-30(39)43-34-29/h4-13,15-16H,3,14,17-18H2,1-2H3,(H,33,34,39)/p-1
• InChIKey: USCXNMVSJYCDAC-UHFFFAOYSA-M
• XLogP: 3.67
• TPSA: 141.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The IUPAC name of 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59351663) is 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

What is the SMILES notation for 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The canonical SMILES for 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCOc1cc(=O)n(CC(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F.

What is the InChIKey of 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The InChIKey is USCXNMVSJYCDAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27FN4O7/c1-3-14-42-28-16-27(38)35(18-26(37)19-10-12-22(41-2)13-11-19)31(40)36(28)17-21-9-8-20(15-25(21)32)23-6-4-5-7-24(23)29-33-30(39)43-34-29/h4-13,15-16H,3,14,17-18H2,1-2H3,(H,33,34,39)/p-1.

What are the key properties of 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 585.57 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[[3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-6-propoxypyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59351663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).