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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione

C139H133F6NO43 — CID 162208531

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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 162208531) has the molecular formula C139H133F6NO43 and a molecular weight of 2619.54 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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
• PubChem CID: 162208531
• Molecular Formula: C139H133F6NO43
• Molecular Weight: 2619.54 g/mol
• Exact Mass: 2617.82
• 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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(C)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccn2)c(OC)c2c1OCCO2.COc1cccc(C(=O)CCC(=O)c2cc(OC)c3c(c2OC)OCCO3)c1.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/C21H22O7.C21H22O6.2C20H20O6.2C19H15F3O6.C19H19NO6/c1-24-14-6-4-5-13(11-14)16(22)7-8-17(23)15-12-18(25-2)20-21(19(15)26-3)28-10-9-27-20;1-13-4-6-14(7-5-13)16(22)8-9-17(23)15-12-18(24-2)20-21(19(15)25-3)27-11-10-26-20;2*1-23-17-12-14(18(24-2)20-19(17)25-10-11-26-20)16(22)9-8-15(21)13-6-4-3-5-7-13;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;1-23-16-11-12(17(24-2)19-18(16)25-9-10-26-19)14(21)6-7-15(22)13-5-3-4-8-20-13/h4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;2*3-7,12H,8-11H2,1-2H3;1-3,8-9,25-26H,4-7H2;1-4,9,25-26H,5-8H2;3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: ZSNITKDLWSQVEA-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 563.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 46
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2619.54
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione (CID 162208531) 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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(C)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccn2)c(OC)c2c1OCCO2.COc1cccc(C(=O)CCC(=O)c2cc(OC)c3c(c2OC)OCCO3)c1.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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione?

The InChIKey is ZSNITKDLWSQVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7.C21H22O6.2C20H20O6.2C19H15F3O6.C19H19NO6/c1-24-14-6-4-5-13(11-14)16(22)7-8-17(23)15-12-18(25-2)20-21(19(15)26-3)28-10-9-27-20;1-13-4-6-14(7-5-13)16(22)8-9-17(23)15-12-18(24-2)20-21(19(15)25-3)27-11-10-26-20;2*1-23-17-12-14(18(24-2)20-19(17)25-10-11-26-20)16(22)9-8-15(21)13-6-4-3-5-7-13;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;1-23-16-11-12(17(24-2)19-18(16)25-9-10-26-19)14(21)6-7-15(22)13-5-3-4-8-20-13/h4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;2*3-7,12H,8-11H2,1-2H3;1-3,8-9,25-26H,4-7H2;1-4,9,25-26H,5-8H2;3-5,8,11H,6-7,9-10H2,1-2H3.

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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 2619.54 g/mol, XLogP of 23.78, 46 rotatable bonds, 4 hydrogen bond donors, and 44 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-(3-methoxyphenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;bis(1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione);1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 162208531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).