1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione

C161H142FNO39S2 — CID 157189287

About 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 157189287) has the molecular formula C161H142FNO39S2 and a molecular weight of 2798.01 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
• PubChem CID: 157189287
• Molecular Formula: C161H142FNO39S2
• Molecular Weight: 2798.01 g/mol
• Exact Mass: 2795.86
• IUPAC Name: 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.COc1ccc(C(=O)CCC(=O)c2csc3ccccc23)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(O)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H18O5.C19H16O3S.C18H15FO4.3C18H16O5.C18H16O4.C17H15NO4.C16H14O4S/c1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-18-19(12-14)24-11-10-23-18;1-22-14-8-6-13(7-9-14)17(20)10-11-18(21)16-12-23-19-5-3-2-4-15(16)19;2*19-14-4-1-12(2-5-14)15(20)6-7-16(21)13-3-8-17-18(11-13)23-10-9-22-17;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14(6-7-16(21)13-3-1-2-4-15(13)20)12-5-8-17-18(11-12)23-10-9-22-17;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16;17-12(4-5-13(18)16-2-1-9-21-16)11-3-6-14-15(10-11)20-8-7-19-14/h2-6,9,12H,7-8,10-11H2,1H3;2-9,12H,10-11H2,1H3;1-5,8,11H,6-7,9-10H2;1-5,8,11,19H,6-7,9-10H2;1-4,7,10-11,19H,5-6,8-9H2;1-5,8,11,20H,6-7,9-10H2;1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2;1-3,6,9-10H,4-5,7-8H2
• InChIKey: APMRTSHNSWMSFH-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 546.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 47
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2798.01
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?

The IUPAC name of 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 157189287) is 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione.

What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?

The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.COc1ccc(C(=O)CCC(=O)c2csc3ccccc23)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(O)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?

The InChIKey is APMRTSHNSWMSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5.C19H16O3S.C18H15FO4.3C18H16O5.C18H16O4.C17H15NO4.C16H14O4S/c1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-18-19(12-14)24-11-10-23-18;1-22-14-8-6-13(7-9-14)17(20)10-11-18(21)16-12-23-19-5-3-2-4-15(16)19;2*19-14-4-1-12(2-5-14)15(20)6-7-16(21)13-3-8-17-18(11-13)23-10-9-22-17;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14(6-7-16(21)13-3-1-2-4-15(13)20)12-5-8-17-18(11-12)23-10-9-22-17;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16;17-12(4-5-13(18)16-2-1-9-21-16)11-3-6-14-15(10-11)20-8-7-19-14/h2-6,9,12H,7-8,10-11H2,1H3;2-9,12H,10-11H2,1H3;1-5,8,11H,6-7,9-10H2;1-5,8,11,19H,6-7,9-10H2;1-4,7,10-11,19H,5-6,8-9H2;1-5,8,11,20H,6-7,9-10H2;1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2;1-3,6,9-10H,4-5,7-8H2.

What are the key properties of 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?

1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2798.01 g/mol, XLogP of 29.91, 47 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-3-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 157189287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).