1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

C158H137F20NO42S2 — CID 159856948

IUPAC1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccc(F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2C(F)(F)F)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2F)c(OC)c2c1OCCO2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccncc1
InChIInChI=1S/3C21H19F3O6.3C20H19FO6.C18H12F4O3S.C17H11F4NO3S/c1-27-17-11-14(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-17-11-14(18(28-2)20-19(17)29-8-9-30-20)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-17-11-13(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-17-11-14(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-3-5-13(21)6-4-12;1-24-17-11-14(18(25-2)20-19(17)26-8-9-27-20)16(23)7-6-15(22)12-4-3-5-13(21)10-12;1-24-17-11-13(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-5-3-4-6-14(12)21;19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-4-1-11(9-14(15)25-16)13(24)3-2-12(23)10-5-7-22-8-6-10/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;1-6,9-10H,7-8H2;1,4-9H,2-3H2
InChIKeyNQQMMPGVNDZMCS-UHFFFAOYSA-N
MW3165.89 g/mol
LogP33.20
Rot. Bonds52

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

1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 159856948) has the molecular formula C158H137F20NO42S2 and a molecular weight of 3165.89 g/mol. Its IUPAC name is 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
PubChem CID159856948
Molecular FormulaC158H137F20NO42S2
Molecular Weight3165.89 g/mol
Exact Mass3163.77
IUPAC Name1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccc(F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2C(F)(F)F)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2F)c(OC)c2c1OCCO2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccncc1
InChIInChI=1S/3C21H19F3O6.3C20H19FO6.C18H12F4O3S.C17H11F4NO3S/c1-27-17-11-14(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-17-11-14(18(28-2)20-19(17)29-8-9-30-20)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-17-11-13(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-17-11-14(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-3-5-13(21)6-4-12;1-24-17-11-14(18(25-2)20-19(17)26-8-9-27-20)16(23)7-6-15(22)12-4-3-5-13(21)10-12;1-24-17-11-13(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-5-3-4-6-14(12)21;19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-4-1-11(9-14(15)25-16)13(24)3-2-12(23)10-5-7-22-8-6-10/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;1-6,9-10H,7-8H2;1,4-9H,2-3H2
InChIKeyNQQMMPGVNDZMCS-UHFFFAOYSA-N
XLogP33.20
TPSA525.99 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds52
Heavy Atoms223
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003165.89
LogP ≤ 533.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The IUPAC name of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 159856948) is 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccc(F)cc2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2cccc(F)c2)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2C(F)(F)F)c(OC)c2c1OCCO2.COc1cc(C(=O)CCC(=O)c2ccccc2F)c(OC)c2c1OCCO2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccncc1.
What is the InChIKey of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
The InChIKey is NQQMMPGVNDZMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19F3O6.3C20H19FO6.C18H12F4O3S.C17H11F4NO3S/c1-27-17-11-14(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-17-11-14(18(28-2)20-19(17)29-8-9-30-20)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-17-11-13(18(28-2)20-19(17)29-9-10-30-20)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-17-11-14(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-3-5-13(21)6-4-12;1-24-17-11-14(18(25-2)20-19(17)26-8-9-27-20)16(23)7-6-15(22)12-4-3-5-13(21)10-12;1-24-17-11-13(18(25-2)20-19(17)26-9-10-27-20)16(23)8-7-15(22)12-5-3-4-6-14(12)21;19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-4-1-11(9-14(15)25-16)13(24)3-2-12(23)10-5-7-22-8-6-10/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;1-6,9-10H,7-8H2;1,4-9H,2-3H2.
What are the key properties of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione has a molecular weight of 3165.89 g/mol, XLogP of 33.20, 52 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-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-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 159856948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).