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

C182H173F12NO56 — CID 161147334

IUPAC1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccc(C(F)(F)F)cc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccc(F)cc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C(F)(F)F)c1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(F)c1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccc1C(F)(F)F)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccc1F)OCCO2.COc1cccc(C(=O)CCC(=O)c2c(OC)cc3c(c2OC)OCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1c(OC)cc2c(c1OC)OCCO2.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1ccncc1
InChIInChI=1S/3C21H19F3O6.2C21H22O7.3C20H19FO6.C17H15NO6/c1-27-16-11-17-19(30-10-9-29-17)20(28-2)18(16)15(26)8-7-14(25)12-3-5-13(6-4-12)21(22,23)24;1-27-16-11-17-19(30-9-8-29-17)20(28-2)18(16)15(26)7-6-14(25)12-4-3-5-13(10-12)21(22,23)24;1-27-16-11-17-19(30-10-9-29-17)20(28-2)18(16)15(26)8-7-14(25)12-5-3-4-6-13(12)21(22,23)24;1-24-14-6-4-5-13(11-14)15(22)7-8-16(23)19-17(25-2)12-18-20(21(19)26-3)28-10-9-27-18;1-24-16-7-5-4-6-13(16)14(22)8-9-15(23)19-17(25-2)12-18-20(21(19)26-3)28-11-10-27-18;1-24-16-11-17-19(27-10-9-26-17)20(25-2)18(16)15(23)8-7-14(22)12-3-5-13(21)6-4-12;1-24-16-11-17-19(27-9-8-26-17)20(25-2)18(16)15(23)7-6-14(22)12-4-3-5-13(21)10-12;1-24-16-11-17-19(27-10-9-26-17)20(25-2)18(16)15(23)8-7-14(22)12-5-3-4-6-13(12)21;19-11(10-3-5-18-6-4-10)1-2-12(20)15-13(21)9-14-17(16(15)22)24-8-7-23-14/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,9,21-22H,1-2,7-8H2
InChIKeyUOFPMHLFCGPNDZ-UHFFFAOYSA-N
MW3498.31 g/mol
LogP32.17
Rot. Bonds63

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

1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 161147334) has the molecular formula C182H173F12NO56 and a molecular weight of 3498.31 g/mol. Its IUPAC name is 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID161147334
Molecular FormulaC182H173F12NO56
Molecular Weight3498.31 g/mol
Exact Mass3496.05
IUPAC Name1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccc(C(F)(F)F)cc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccc(F)cc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C(F)(F)F)c1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(F)c1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccc1C(F)(F)F)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccc1F)OCCO2.COc1cccc(C(=O)CCC(=O)c2c(OC)cc3c(c2OC)OCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1c(OC)cc2c(c1OC)OCCO2.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1ccncc1
InChIInChI=1S/3C21H19F3O6.2C21H22O7.3C20H19FO6.C17H15NO6/c1-27-16-11-17-19(30-10-9-29-17)20(28-2)18(16)15(26)8-7-14(25)12-3-5-13(6-4-12)21(22,23)24;1-27-16-11-17-19(30-9-8-29-17)20(28-2)18(16)15(26)7-6-14(25)12-4-3-5-13(10-12)21(22,23)24;1-27-16-11-17-19(30-10-9-29-17)20(28-2)18(16)15(26)8-7-14(25)12-5-3-4-6-13(12)21(22,23)24;1-24-14-6-4-5-13(11-14)15(22)7-8-16(23)19-17(25-2)12-18-20(21(19)26-3)28-10-9-27-18;1-24-16-7-5-4-6-13(16)14(22)8-9-15(23)19-17(25-2)12-18-20(21(19)26-3)28-11-10-27-18;1-24-16-11-17-19(27-10-9-26-17)20(25-2)18(16)15(23)8-7-14(22)12-3-5-13(21)6-4-12;1-24-16-11-17-19(27-9-8-26-17)20(25-2)18(16)15(23)7-6-14(22)12-4-3-5-13(21)10-12;1-24-16-11-17-19(27-10-9-26-17)20(25-2)18(16)15(23)8-7-14(22)12-5-3-4-6-13(12)21;19-11(10-3-5-18-6-4-10)1-2-12(20)15-13(21)9-14-17(16(15)22)24-8-7-23-14/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,9,21-22H,1-2,7-8H2
InChIKeyUOFPMHLFCGPNDZ-UHFFFAOYSA-N
XLogP32.17
TPSA692.89 Ų
H-Bond Donors2
H-Bond Acceptors57
Rotatable Bonds63
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003498.31
LogP ≤ 532.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1057

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

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Related Compounds

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8-Methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-phenylmethoxy-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
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8-Methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-propan-2-yloxy-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 161147334) is 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccc(C(F)(F)F)cc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccc(F)cc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C(F)(F)F)c1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(F)c1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccc1C(F)(F)F)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccc1F)OCCO2.COc1cccc(C(=O)CCC(=O)c2c(OC)cc3c(c2OC)OCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1c(OC)cc2c(c1OC)OCCO2.O=C(CCC(=O)c1c(O)cc2c(c1O)OCCO2)c1ccncc1.
What is the InChIKey of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is UOFPMHLFCGPNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19F3O6.2C21H22O7.3C20H19FO6.C17H15NO6/c1-27-16-11-17-19(30-10-9-29-17)20(28-2)18(16)15(26)8-7-14(25)12-3-5-13(6-4-12)21(22,23)24;1-27-16-11-17-19(30-9-8-29-17)20(28-2)18(16)15(26)7-6-14(25)12-4-3-5-13(10-12)21(22,23)24;1-27-16-11-17-19(30-10-9-29-17)20(28-2)18(16)15(26)8-7-14(25)12-5-3-4-6-13(12)21(22,23)24;1-24-14-6-4-5-13(11-14)15(22)7-8-16(23)19-17(25-2)12-18-20(21(19)26-3)28-10-9-27-18;1-24-16-7-5-4-6-13(16)14(22)8-9-15(23)19-17(25-2)12-18-20(21(19)26-3)28-11-10-27-18;1-24-16-11-17-19(27-10-9-26-17)20(25-2)18(16)15(23)8-7-14(22)12-3-5-13(21)6-4-12;1-24-16-11-17-19(27-9-8-26-17)20(25-2)18(16)15(23)7-6-14(22)12-4-3-5-13(21)10-12;1-24-16-11-17-19(27-10-9-26-17)20(25-2)18(16)15(23)8-7-14(22)12-5-3-4-6-13(12)21;19-11(10-3-5-18-6-4-10)1-2-12(20)15-13(21)9-14-17(16(15)22)24-8-7-23-14/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-6,11-12H,7-10H2,1-3H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-6,9,21-22H,1-2,7-8H2.
What are the key properties of 1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(5,7-dihydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 3498.31 g/mol, XLogP of 32.17, 63 rotatable bonds, 2 hydrogen bond donors, and 57 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-pyridin-4-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 161147334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).