1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C143H119F4N13O19 — CID 161240979

About 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 161240979) has the molecular formula C143H119F4N13O19 and a molecular weight of 2399.59 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 161240979
• Molecular Formula: C143H119F4N13O19
• Molecular Weight: 2399.59 g/mol
• Exact Mass: 2397.87
• IUPAC Name: 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)c1.Cc1cccc(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)c1.Cc1cccc(C(=O)CCC(=O)c2ccc3ocnc3c2)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ccccc1F)c1ccc2[nH]ncc2c1
• InChI: InChI=1S/C18H13F3N2O2.3C18H16N2O2.3C18H15NO3.C17H13FN2O2/c19-18(20,21)14-4-2-1-3-13(14)17(25)8-7-16(24)11-5-6-15-12(9-11)10-22-23-15;1-12-2-4-13(5-3-12)17(21)8-9-18(22)14-6-7-16-15(10-14)11-19-20-16;2*1-12-3-2-4-13(9-12)17(21)7-8-18(22)14-5-6-16-15(10-14)11-19-20-16;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;1-12-3-2-4-13(9-12)16(20)6-7-17(21)14-5-8-18-15(10-14)19-11-22-18;1-12-4-2-3-5-14(12)17(21)8-7-16(20)13-6-9-18-15(10-13)19-11-22-18;18-14-4-2-1-3-13(14)17(22)8-7-16(21)11-5-6-15-12(9-11)10-19-20-15/h1-6,9-10H,7-8H2,(H,22,23);2-7,10-11H,8-9H2,1H3,(H,19,20);2*2-6,9-11H,7-8H2,1H3,(H,19,20);2-6,9-11H,7-8H2,1H3;2-5,8-11H,6-7H2,1H3;2-6,9-11H,7-8H2,1H3;1-6,9-10H,7-8H2,(H,19,20)
• InChIKey: UZZNHPZJNYQXBF-UHFFFAOYSA-N
• XLogP: 31.07
• TPSA: 494.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2399.59
LogP ≤ 5	31.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 161240979) is 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

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

The canonical SMILES for 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)c1.Cc1cccc(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)c1.Cc1cccc(C(=O)CCC(=O)c2ccc3ocnc3c2)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ccccc1F)c1ccc2[nH]ncc2c1.

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

The InChIKey is UZZNHPZJNYQXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2.3C18H16N2O2.3C18H15NO3.C17H13FN2O2/c19-18(20,21)14-4-2-1-3-13(14)17(25)8-7-16(24)11-5-6-15-12(9-11)10-22-23-15;1-12-2-4-13(5-3-12)17(21)8-9-18(22)14-6-7-16-15(10-14)11-19-20-16;2*1-12-3-2-4-13(9-12)17(21)7-8-18(22)14-5-6-16-15(10-14)11-19-20-16;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;1-12-3-2-4-13(9-12)16(20)6-7-17(21)14-5-8-18-15(10-14)19-11-22-18;1-12-4-2-3-5-14(12)17(21)8-7-16(20)13-6-9-18-15(10-13)19-11-22-18;18-14-4-2-1-3-13(14)17(22)8-7-16(21)11-5-6-15-12(9-11)10-19-20-15/h1-6,9-10H,7-8H2,(H,22,23);2-7,10-11H,8-9H2,1H3,(H,19,20);2*2-6,9-11H,7-8H2,1H3,(H,19,20);2-6,9-11H,7-8H2,1H3;2-5,8-11H,6-7H2,1H3;2-6,9-11H,7-8H2,1H3;1-6,9-10H,7-8H2,(H,19,20).

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

1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2399.59 g/mol, XLogP of 31.07, 40 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzoxazol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;bis(1-(1H-indazol-5-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1H-indazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 161240979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).