1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione

C159H123N21O30S — CID 158169537

About 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 158169537) has the molecular formula C159H123N21O30S and a molecular weight of 2839.92 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione
• PubChem CID: 158169537
• Molecular Formula: C159H123N21O30S
• Molecular Weight: 2839.92 g/mol
• Exact Mass: 2837.85
• IUPAC Name: 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3ocnc3c2)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccnnc1.O=C(CCC(=O)c1ccc2ocnc2c1)c1cncnc1.O=C(CCC(=O)c1cccnn1)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccco1)c1ccc2ocnc2c1.O=C(CCC(=O)c1cccs1)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccncn1)c1ccc2ocnc2c1.O=C(CCC(=O)c1ncccn1)c1ccc2ocnc2c1
• InChI: InChI=1S/3C18H15NO3.C15H12N4O2.4C15H11N3O3.C15H11NO4.C15H11NO3S/c1-12-2-4-13(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;20-14(3-4-15(21)11-5-6-18-19-8-11)10-1-2-12-13(7-10)17-9-16-12;19-12(3-4-13(20)15-16-6-1-7-17-15)10-2-5-14-11(8-10)18-9-21-14;19-13(2-3-14(20)11-6-16-8-17-7-11)10-1-4-15-12(5-10)18-9-21-15;19-13(2-3-14(20)11-5-6-16-8-17-11)10-1-4-15-12(7-10)18-9-21-15;19-13(4-5-14(20)11-2-1-7-17-18-11)10-3-6-15-12(8-10)16-9-21-15;17-12(4-5-13(18)15-2-1-7-19-15)10-3-6-14-11(8-10)16-9-20-14;17-12(4-5-13(18)15-2-1-7-20-15)10-3-6-14-11(8-10)16-9-19-14/h2-6,9-11H,7-8H2,1H3;2-5,8-11H,6-7H2,1H3;2-6,9-11H,7-8H2,1H3;1-2,5-9H,3-4H2,(H,16,17);1-2,5-9H,3-4H2;2*1,4-9H,2-3H2;1-3,6-9H,4-5H2;2*1-3,6-9H,4-5H2
• InChIKey: FXGWSPXGPQSSOE-UHFFFAOYSA-N
• XLogP: 31.00
• TPSA: 746.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 51
• Rotatable Bonds: 50
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2839.92
LogP ≤ 5	31.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 158169537) is 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione.

What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3ocnc3c2)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccnnc1.O=C(CCC(=O)c1ccc2ocnc2c1)c1cncnc1.O=C(CCC(=O)c1cccnn1)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccco1)c1ccc2ocnc2c1.O=C(CCC(=O)c1cccs1)c1ccc2ocnc2c1.O=C(CCC(=O)c1ccncn1)c1ccc2ocnc2c1.O=C(CCC(=O)c1ncccn1)c1ccc2ocnc2c1.

What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

The InChIKey is FXGWSPXGPQSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15NO3.C15H12N4O2.4C15H11N3O3.C15H11NO4.C15H11NO3S/c1-12-2-4-13(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;20-14(3-4-15(21)11-5-6-18-19-8-11)10-1-2-12-13(7-10)17-9-16-12;19-12(3-4-13(20)15-16-6-1-7-17-15)10-2-5-14-11(8-10)18-9-21-14;19-13(2-3-14(20)11-6-16-8-17-7-11)10-1-4-15-12(5-10)18-9-21-15;19-13(2-3-14(20)11-5-6-16-8-17-11)10-1-4-15-12(7-10)18-9-21-15;19-13(4-5-14(20)11-2-1-7-17-18-11)10-3-6-15-12(8-10)16-9-21-15;17-12(4-5-13(18)15-2-1-7-19-15)10-3-6-14-11(8-10)16-9-20-14;17-12(4-5-13(18)15-2-1-7-20-15)10-3-6-14-11(8-10)16-9-19-14/h2-6,9-11H,7-8H2,1H3;2-5,8-11H,6-7H2,1H3;2-6,9-11H,7-8H2,1H3;1-2,5-9H,3-4H2,(H,16,17);1-2,5-9H,3-4H2;2*1,4-9H,2-3H2;1-3,6-9H,4-5H2;2*1-3,6-9H,4-5H2.

What are the key properties of 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione?

1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2839.92 g/mol, XLogP of 31.00, 50 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-benzimidazol-5-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)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-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 158169537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).