3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C33H31FN4O4 — CID 135955891

About 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135955891) has the molecular formula C33H31FN4O4 and a molecular weight of 566.63 g/mol. Its IUPAC name is 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135955891
• Molecular Formula: C33H31FN4O4
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.23
• IUPAC Name: 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1nc(C)n(-c2cc(F)c3c(c2)CC(C)(C)O3)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C33H31FN4O4/c1-5-8-28-26(31(39)38(19(2)35-28)23-16-22-18-33(3,4)41-29(22)27(34)17-23)15-20-11-13-21(14-12-20)24-9-6-7-10-25(24)30-36-32(40)42-37-30/h6-7,9-14,16-17H,5,8,15,18H2,1-4H3,(H,36,37,40)
• InChIKey: JVZHAVZVGHWMMH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135955891) is 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc(C)n(-c2cc(F)c3c(c2)CC(C)(C)O3)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JVZHAVZVGHWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O4/c1-5-8-28-26(31(39)38(19(2)35-28)23-16-22-18-33(3,4)41-29(22)27(34)17-23)15-20-11-13-21(14-12-20)24-9-6-7-10-25(24)30-36-32(40)42-37-30/h6-7,9-14,16-17H,5,8,15,18H2,1-4H3,(H,36,37,40).

What are the key properties of 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 566.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[1-(7-fluoro-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135955891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).