1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione

C162H129F6N7O41S — CID 157370814

About 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 157370814) has the molecular formula C162H129F6N7O41S and a molecular weight of 2975.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
• PubChem CID: 157370814
• Molecular Formula: C162H129F6N7O41S
• Molecular Weight: 2975.88 g/mol
• Exact Mass: 2973.78
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)OCO2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)OCO2)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1cccnn1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ccco1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/3C18H14F2O4.3C16H13NO4.2C15H12N2O4.C15H12O5.C15H12O4S/c1-11-2-4-12(5-3-11)14(21)7-8-15(22)13-6-9-16-17(10-13)24-18(19,20)23-16;1-11-3-2-4-12(9-11)14(21)6-7-15(22)13-5-8-16-17(10-13)24-18(19,20)23-16;1-11-4-2-3-5-13(11)15(22)8-7-14(21)12-6-9-16-17(10-12)24-18(19,20)23-16;2*18-13(4-5-14(19)12-2-1-7-17-9-12)11-3-6-15-16(8-11)21-10-20-15;18-13(5-6-14(19)12-3-1-2-8-17-12)11-4-7-15-16(9-11)21-10-20-15;18-11(3-4-12(19)15-16-6-1-7-17-15)10-2-5-13-14(8-10)21-9-20-13;18-12(4-5-13(19)11-2-1-7-16-17-11)10-3-6-14-15(8-10)21-9-20-14;16-11(4-5-12(17)13-2-1-7-18-13)10-3-6-14-15(8-10)20-9-19-14;16-11(4-5-12(17)15-2-1-7-20-15)10-3-6-13-14(8-10)19-9-18-13/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2*1-3,6-9H,4-5,10H2;1-4,7-9H,5-6,10H2;1-2,5-8H,3-4,9H2;1-3,6-8H,4-5,9H2;2*1-3,6-8H,4-5,9H2
• InChIKey: BJSVTPKLXLOAEQ-UHFFFAOYSA-N
• XLogP: 30.73
• TPSA: 629.37 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 50
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2975.88
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione (CID 157370814) is 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)OCO2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)OCO2)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1cccnn1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ccco1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?

The InChIKey is BJSVTPKLXLOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14F2O4.3C16H13NO4.2C15H12N2O4.C15H12O5.C15H12O4S/c1-11-2-4-12(5-3-11)14(21)7-8-15(22)13-6-9-16-17(10-13)24-18(19,20)23-16;1-11-3-2-4-12(9-11)14(21)6-7-15(22)13-5-8-16-17(10-13)24-18(19,20)23-16;1-11-4-2-3-5-13(11)15(22)8-7-14(21)12-6-9-16-17(10-12)24-18(19,20)23-16;2*18-13(4-5-14(19)12-2-1-7-17-9-12)11-3-6-15-16(8-11)21-10-20-15;18-13(5-6-14(19)12-3-1-2-8-17-12)11-4-7-15-16(9-11)21-10-20-15;18-11(3-4-12(19)15-16-6-1-7-17-15)10-2-5-13-14(8-10)21-9-20-13;18-12(4-5-13(19)11-2-1-7-16-17-11)10-3-6-14-15(8-10)21-9-20-14;16-11(4-5-12(17)13-2-1-7-18-13)10-3-6-14-15(8-10)20-9-19-14;16-11(4-5-12(17)15-2-1-7-20-15)10-3-6-13-14(8-10)19-9-18-13/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2*1-3,6-9H,4-5,10H2;1-4,7-9H,5-6,10H2;1-2,5-8H,3-4,9H2;1-3,6-8H,4-5,9H2;2*1-3,6-8H,4-5,9H2.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?

1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 2975.88 g/mol, XLogP of 30.73, 50 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-(furan-2-yl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;bis(1-(1,3-benzodioxol-5-yl)-4-pyridin-3-ylbutane-1,4-dione);1-(1,3-benzodioxol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 157370814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).