1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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

C91H69F6N3O15 — CID 159695008

About 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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;1-(1-benzofuran-5-yl)-4-phenylbutane-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 159695008) has the molecular formula C91H69F6N3O15 and a molecular weight of 1558.55 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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;1-(1-benzofuran-5-yl)-4-phenylbutane-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: 159695008
• Molecular Formula: C91H69F6N3O15
• Molecular Weight: 1558.55 g/mol
• Exact Mass: 1557.46
• IUPAC Name: 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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)c1ccc2ocnc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2ocnc2c1
• InChI: InChI=1S/C19H16O3.2C18H12F3NO3.C18H15NO3.C18H14O3/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;19-16(13-4-2-1-3-5-13)7-8-17(20)14-6-9-18-15(12-14)10-11-21-18/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;1-6,9-12H,7-8H2
• InChIKey: MWWXALOKWLHCHG-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 275.07 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.55
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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;1-(1-benzofuran-5-yl)-4-phenylbutane-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 159695008) is 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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;1-(1-benzofuran-5-yl)-4-phenylbutane-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;1-(1-benzofuran-5-yl)-4-phenylbutane-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)c1ccc2ocnc2c1)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2ocnc2c1.

What is the InChIKey of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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 MWWXALOKWLHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3.2C18H12F3NO3.C18H15NO3.C18H14O3/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;19-16(13-4-2-1-3-5-13)7-8-17(20)14-6-9-18-15(12-14)10-11-21-18/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;1-6,9-12H,7-8H2.

What are the key properties of 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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;1-(1-benzofuran-5-yl)-4-phenylbutane-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 1558.55 g/mol, XLogP of 22.23, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-phenylbutane-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 159695008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).