1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C110H82F8N2O17 — CID 159083158

About 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 159083158) has the molecular formula C110H82F8N2O17 and a molecular weight of 1855.85 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 159083158
• Molecular Formula: C110H82F8N2O17
• Molecular Weight: 1855.85 g/mol
• Exact Mass: 1854.55
• IUPAC Name: 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3occc3c2)cc1.O=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccccc1.O=C(CCC(=O)c1ccc2occc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2occc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2occc2c1.O=C(CCC(=O)c1ccccc1F)c1ccc2occc2c1
• InChI: InChI=1S/2C19H13F3O3.C19H16O3.2C18H13FO3.C17H14N2O2/c20-19(21,22)15-3-1-2-12(11-15)16(23)5-6-17(24)13-4-7-18-14(10-13)8-9-25-18;20-19(21,22)15-4-2-1-3-14(15)17(24)7-6-16(23)12-5-8-18-13(11-12)9-10-25-18;1-13-2-4-14(5-3-13)17(20)7-8-18(21)15-6-9-19-16(12-15)10-11-22-19;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;20-16(12-4-2-1-3-5-12)8-9-17(21)13-6-7-14-15(10-13)19-11-18-14/h1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;2-6,9-12H,7-8H2,1H3;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-7,10-11H,8-9H2,(H,18,19)
• InChIKey: KBCNKPUSHMZTGB-UHFFFAOYSA-N
• XLogP: 27.43
• TPSA: 299.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.85
LogP ≤ 5	27.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 159083158) is 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3occc3c2)cc1.O=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccccc1.O=C(CCC(=O)c1ccc2occc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2occc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2occc2c1.O=C(CCC(=O)c1ccccc1F)c1ccc2occc2c1.

What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is KBCNKPUSHMZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H13F3O3.C19H16O3.2C18H13FO3.C17H14N2O2/c20-19(21,22)15-3-1-2-12(11-15)16(23)5-6-17(24)13-4-7-18-14(10-13)8-9-25-18;20-19(21,22)15-4-2-1-3-14(15)17(24)7-6-16(23)12-5-8-18-13(11-12)9-10-25-18;1-13-2-4-14(5-3-13)17(20)7-8-18(21)15-6-9-19-16(12-15)10-11-22-19;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;20-16(12-4-2-1-3-5-12)8-9-17(21)13-6-7-14-15(10-13)19-11-18-14/h1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;2-6,9-12H,7-8H2,1H3;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-7,10-11H,8-9H2,(H,18,19).

What are the key properties of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 1855.85 g/mol, XLogP of 27.43, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 159083158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).