1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C144H110F6N4O24 — CID 161472986

About 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 161472986) has the molecular formula C144H110F6N4O24 and a molecular weight of 2394.46 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 161472986
• Molecular Formula: C144H110F6N4O24
• Molecular Weight: 2394.46 g/mol
• Exact Mass: 2392.74
• IUPAC Name: 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3occc3c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.O=C(CCC(=O)c1ccc2occc2c1)c1ccccc1.O=C(CCC(=O)c1ccc2occc2c1)c1ccccc1.O=C(CCC(=O)c1ccc2occc2c1)c1ccccc1.O=C(CCC(=O)c1ccc2ocnc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccccn1)c1ccc2occc2c1
• InChI: InChI=1S/C19H16O3.2C18H12F3NO3.C18H15NO3.3C18H14O3.C17H13NO3/c1-13-2-4-14(5-3-13)17(20)7-8-18(21)15-6-9-19-16(12-15)10-11-22-19;19-18(20,21)13-3-1-2-11(8-13)15(23)5-6-16(24)12-4-7-17-14(9-12)22-10-25-17;19-18(20,21)13-4-2-1-3-12(13)16(24)7-6-15(23)11-5-8-17-14(9-11)22-10-25-17;1-12-2-4-13(5-3-12)16(20)7-8-17(21)14-6-9-18-15(10-14)19-11-22-18;3*19-16(13-4-2-1-3-5-13)7-8-17(20)14-6-9-18-15(12-14)10-11-21-18;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17/h2-6,9-12H,7-8H2,1H3;1-4,7-10H,5-6H2;1-5,8-10H,6-7H2;2-6,9-11H,7-8H2,1H3;3*1-6,9-12H,7-8H2;1-4,7-11H,5-6H2
• InChIKey: WDIIJZYAAUPXJB-UHFFFAOYSA-N
• XLogP: 34.46
• TPSA: 429.80 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.46
LogP ≤ 5	34.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 161472986) is 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3occc3c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.O=C(CCC(=O)c1ccc2occc2c1)c1ccccc1.O=C(CCC(=O)c1ccc2occc2c1)c1ccccc1.O=C(CCC(=O)c1ccc2occc2c1)c1ccccc1.O=C(CCC(=O)c1ccc2ocnc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccccn1)c1ccc2occc2c1.

What is the InChIKey of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is WDIIJZYAAUPXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3.2C18H12F3NO3.C18H15NO3.3C18H14O3.C17H13NO3/c1-13-2-4-14(5-3-13)17(20)7-8-18(21)15-6-9-19-16(12-15)10-11-22-19;19-18(20,21)13-3-1-2-11(8-13)15(23)5-6-16(24)12-4-7-17-14(9-12)22-10-25-17;19-18(20,21)13-4-2-1-3-12(13)16(24)7-6-15(23)11-5-8-17-14(9-11)22-10-25-17;1-12-2-4-13(5-3-12)16(20)7-8-17(21)14-6-9-18-15(10-14)19-11-22-18;3*19-16(13-4-2-1-3-5-13)7-8-17(20)14-6-9-18-15(12-14)10-11-21-18;19-15(5-6-16(20)14-3-1-2-9-18-14)12-4-7-17-13(11-12)8-10-21-17/h2-6,9-12H,7-8H2,1H3;1-4,7-10H,5-6H2;1-5,8-10H,6-7H2;2-6,9-11H,7-8H2,1H3;3*1-6,9-12H,7-8H2;1-4,7-11H,5-6H2.

What are the key properties of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2394.46 g/mol, XLogP of 34.46, 40 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;tris(1-(1-benzofuran-5-yl)-4-phenylbutane-1,4-dione);1-(1-benzofuran-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 161472986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).