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

C161H155F10N3O49 — CID 160872359

IUPAC1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1c(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2ccccc2C(F)(F)F)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2ccccc2F)cc2c(c1OC)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccn1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccnc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccncc1)OCCO2.COc1ccc(C(=O)CCC(=O)c2c(OC)cc3c(c2OC)OCCO3)cc1
InChIInChI=1S/3C21H19F3O6.C21H22O7.C20H19FO6.3C19H19NO6/c1-27-18-14(11-17-19(20(18)28-2)30-10-9-29-17)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-18-14(11-17-19(20(18)28-2)30-9-8-29-17)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-18-13(11-17-19(20(18)28-2)30-10-9-29-17)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-14-6-4-13(5-7-14)15(22)8-9-16(23)19-17(25-2)12-18-20(21(19)26-3)28-11-10-27-18;1-24-18-13(11-17-19(20(18)25-2)27-10-9-26-17)16(23)8-7-15(22)12-5-3-4-6-14(12)21;1-23-15-11-16-18(26-10-9-25-16)19(24-2)17(15)14(22)4-3-13(21)12-5-7-20-8-6-12;1-23-15-10-16-18(26-9-8-25-16)19(24-2)17(15)14(22)6-5-13(21)12-4-3-7-20-11-12;1-23-15-11-16-18(26-10-9-25-16)19(24-2)17(15)14(22)7-6-13(21)12-5-3-4-8-20-12/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;5-8,11H,3-4,9-10H2,1-2H3;3-4,7,10-11H,5-6,8-9H2,1-2H3;3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeySLXNASUJMNXJSL-UHFFFAOYSA-N
MW3105.96 g/mol
LogP27.96
Rot. Bonds57

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

1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 160872359) has the molecular formula C161H155F10N3O49 and a molecular weight of 3105.96 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID160872359
Molecular FormulaC161H155F10N3O49
Molecular Weight3105.96 g/mol
Exact Mass3103.96
IUPAC Name1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1c(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2ccccc2C(F)(F)F)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2ccccc2F)cc2c(c1OC)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccn1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccnc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccncc1)OCCO2.COc1ccc(C(=O)CCC(=O)c2c(OC)cc3c(c2OC)OCCO3)cc1
InChIInChI=1S/3C21H19F3O6.C21H22O7.C20H19FO6.3C19H19NO6/c1-27-18-14(11-17-19(20(18)28-2)30-10-9-29-17)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-18-14(11-17-19(20(18)28-2)30-9-8-29-17)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-18-13(11-17-19(20(18)28-2)30-10-9-29-17)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-14-6-4-13(5-7-14)15(22)8-9-16(23)19-17(25-2)12-18-20(21(19)26-3)28-11-10-27-18;1-24-18-13(11-17-19(20(18)25-2)27-10-9-26-17)16(23)8-7-15(22)12-5-3-4-6-14(12)21;1-23-15-11-16-18(26-10-9-25-16)19(24-2)17(15)14(22)4-3-13(21)12-5-7-20-8-6-12;1-23-15-10-16-18(26-9-8-25-16)19(24-2)17(15)14(22)6-5-13(21)12-4-3-7-20-11-12;1-23-15-11-16-18(26-10-9-25-16)19(24-2)17(15)14(22)7-6-13(21)12-5-3-4-8-20-12/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;5-8,11H,3-4,9-10H2,1-2H3;3-4,7,10-11H,5-6,8-9H2,1-2H3;3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeySLXNASUJMNXJSL-UHFFFAOYSA-N
XLogP27.96
TPSA616.38 Ų
H-Bond Donors
H-Bond Acceptors52
Rotatable Bonds57
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003105.96
LogP ≤ 527.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1052

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

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Related Compounds

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9-[(3-Fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CID 172456220
8-Methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(pyridin-2-ylmethoxy)pyrano[3,2-b]xanthen-6-one
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9-[(4-Fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CID 172462855
9-[(3-Fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethoxy)pyrano[3,2-b]xanthen-6-one
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8-Methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CID 172466965
9-[(4-Fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-3-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CID 172471904
5-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
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1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoropyridin-3-yl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 144689548
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-phenylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 157098435
N-(2-acetyl-5-methyl-4-pyridinyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide;N-(2-acetyl-4-pyridinyl)-3-(difluoromethoxy)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzamide;N-(2-acetyl-4-pyridinyl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethoxy)benzamide;N-(2-acetyl-4-pyridinyl)-5-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzamide;N-(2-acetyl-4-pyridinyl)-5-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 157249979
1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-phenylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 157321344

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 160872359) is 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is COc1c(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2cccc(C(F)(F)F)c2)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2ccccc2C(F)(F)F)cc2c(c1OC)OCCO2.COc1c(C(=O)CCC(=O)c2ccccc2F)cc2c(c1OC)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccccn1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccnc1)OCCO2.COc1cc2c(c(OC)c1C(=O)CCC(=O)c1ccncc1)OCCO2.COc1ccc(C(=O)CCC(=O)c2c(OC)cc3c(c2OC)OCCO3)cc1.
What is the InChIKey of 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is SLXNASUJMNXJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19F3O6.C21H22O7.C20H19FO6.3C19H19NO6/c1-27-18-14(11-17-19(20(18)28-2)30-10-9-29-17)16(26)8-7-15(25)12-3-5-13(6-4-12)21(22,23)24;1-27-18-14(11-17-19(20(18)28-2)30-9-8-29-17)16(26)7-6-15(25)12-4-3-5-13(10-12)21(22,23)24;1-27-18-13(11-17-19(20(18)28-2)30-10-9-29-17)16(26)8-7-15(25)12-5-3-4-6-14(12)21(22,23)24;1-24-14-6-4-13(5-7-14)15(22)8-9-16(23)19-17(25-2)12-18-20(21(19)26-3)28-11-10-27-18;1-24-18-13(11-17-19(20(18)25-2)27-10-9-26-17)16(23)8-7-15(22)12-5-3-4-6-14(12)21;1-23-15-11-16-18(26-10-9-25-16)19(24-2)17(15)14(22)4-3-13(21)12-5-7-20-8-6-12;1-23-15-10-16-18(26-9-8-25-16)19(24-2)17(15)14(22)6-5-13(21)12-4-3-7-20-11-12;1-23-15-11-16-18(26-10-9-25-16)19(24-2)17(15)14(22)7-6-13(21)12-5-3-4-8-20-12/h3-6,11H,7-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;5-8,11H,3-4,9-10H2,1-2H3;3-4,7,10-11H,5-6,8-9H2,1-2H3;3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 3105.96 g/mol, XLogP of 27.96, 57 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,6-dimethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 160872359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).