1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

C36H28FN3O4 — CID 58472849

About 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472849) has the molecular formula C36H28FN3O4 and a molecular weight of 585.64 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
• PubChem CID: 58472849
• Molecular Formula: C36H28FN3O4
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.21
• IUPAC Name: 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nc(-c6ccccn6)no5)CC4)ccc3C)cc12
• InChI: InChI=1S/C36H28FN3O4/c1-3-29(41)32-27-18-23(11-14-31(27)43-33(32)22-9-12-25(37)13-10-22)26-19-24(8-7-21(26)2)30(42)20-36(15-16-36)35-39-34(40-44-35)28-6-4-5-17-38-28/h4-14,17-19H,3,15-16,20H2,1-2H3
• InChIKey: PDEMJSKHGXXQDR-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 99.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

The IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472849) is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nc(-c6ccccn6)no5)CC4)ccc3C)cc12.

What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

The InChIKey is PDEMJSKHGXXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN3O4/c1-3-29(41)32-27-18-23(11-14-31(27)43-33(32)22-9-12-25(37)13-10-22)26-19-24(8-7-21(26)2)30(42)20-36(15-16-36)35-39-34(40-44-35)28-6-4-5-17-38-28/h4-14,17-19H,3,15-16,20H2,1-2H3.

What are the key properties of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 585.64 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).