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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(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
SMILESCOc1ccc(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
InChIInChI=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
InChIKeyBPQPUPSKMYMRGK-UHFFFAOYSA-N
MW1951.83 g/mol
LogP17.46
Rot. Bonds34
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).
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Sources
- PubChem CID 157423193 — identifiers, structure, computed properties (public domain)
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