1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione

C101H96F6O33 — CID 157423193

About 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione

1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 157423193) has the molecular formula C101H96F6O33 and a molecular weight of 1951.83 g/mol. Its IUPAC name is 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• PubChem CID: 157423193
• Molecular Formula: C101H96F6O33
• Molecular Weight: 1951.83 g/mol
• Exact Mass: 1950.57
• IUPAC Name: 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2cc(OC)c3c(c2OC)OCCO3)cc1.COc1cccc(C(=O)CCC(=O)c2cc(OC)c3c(c2OC)OCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1cc(OC)c2c(c1OC)OCCO2.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/3C21H22O7.2C19H15F3O6/c1-24-14-6-4-13(5-7-14)16(22)8-9-17(23)15-12-18(25-2)20-21(19(15)26-3)28-11-10-27-20;1-24-14-6-4-5-13(11-14)16(22)7-8-17(23)15-12-18(25-2)20-21(19(15)26-3)28-10-9-27-20;1-24-17-7-5-4-6-13(17)15(22)8-9-16(23)14-12-18(25-2)20-21(19(14)26-3)28-11-10-27-20;20-19(21,22)11-3-1-2-10(8-11)12(23)4-5-13(24)16-14(25)9-15-18(17(16)26)28-7-6-27-15;20-19(21,22)11-4-2-1-3-10(11)12(23)5-6-13(24)16-14(25)9-15-18(17(16)26)28-8-7-27-15/h4-7,12H,8-11H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;1-3,8-9,25-26H,4-7H2;1-4,9,25-26H,5-8H2
• InChIKey: BPQPUPSKMYMRGK-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 426.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.83
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione?

The IUPAC name of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione (CID 157423193) is 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione.

What is the SMILES notation for 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione?

The canonical SMILES for 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cc(OC)c3c(c2OC)OCCO3)cc1.COc1cccc(C(=O)CCC(=O)c2cc(OC)c3c(c2OC)OCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1cc(OC)c2c(c1OC)OCCO2.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1ccccc1C(F)(F)F.

What is the InChIKey of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione?

The InChIKey is BPQPUPSKMYMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H22O7.2C19H15F3O6/c1-24-14-6-4-13(5-7-14)16(22)8-9-17(23)15-12-18(25-2)20-21(19(15)26-3)28-11-10-27-20;1-24-14-6-4-5-13(11-14)16(22)7-8-17(23)15-12-18(25-2)20-21(19(15)26-3)28-10-9-27-20;1-24-17-7-5-4-6-13(17)15(22)8-9-16(23)14-12-18(25-2)20-21(19(14)26-3)28-11-10-27-20;20-19(21,22)11-3-1-2-10(8-11)12(23)4-5-13(24)16-14(25)9-15-18(17(16)26)28-7-6-27-15;20-19(21,22)11-4-2-1-3-10(11)12(23)5-6-13(24)16-14(25)9-15-18(17(16)26)28-8-7-27-15/h4-7,12H,8-11H2,1-3H3;4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;1-3,8-9,25-26H,4-7H2;1-4,9,25-26H,5-8H2.

What are the key properties of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione?

1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 1951.83 g/mol, XLogP of 17.46, 34 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 157423193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).