1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane

C137H131FN6O29S2 — CID 158149458

About 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane

1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane (PubChem CID 158149458) has the molecular formula C137H131FN6O29S2 and a molecular weight of 2408.70 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane
• PubChem CID: 158149458
• Molecular Formula: C137H131FN6O29S2
• Molecular Weight: 2408.70 g/mol
• Exact Mass: 2406.84
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane
• SMILES: C.C=Cc1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)ccc1OC.CCc1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)ccc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(C)cccc24)CO3)ccc1OCCO.COc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1ccc(C(=O)CCC(=O)c2ccc3ccccc3n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2ccc3cccnc3c2)cc1OC
• InChI: InChI=1S/C28H25NO6S.C26H20FNO5S.2C21H19NO4.C20H23NO5.C20H21NO5.CH4/c1-16-4-3-5-18-26-25(36-28(16)18)15-35-23-11-7-19(29-27(23)26)21(32)9-8-20(31)17-6-10-22(34-13-12-30)24(14-17)33-2;1-31-20-10-6-14(12-22(20)32-2)18(29)8-9-19(30)17-7-11-21-25(28-17)24-15-4-3-5-16(27)26(15)34-23(24)13-33-21;1-25-20-10-7-16(13-21(20)26-2)19(24)9-8-18(23)15-6-5-14-4-3-11-22-17(14)12-15;1-25-20-12-8-15(13-21(20)26-2)18(23)10-11-19(24)17-9-7-14-5-3-4-6-16(14)22-17;2*1-5-14-18(24-2)11-7-15(21-14)17(23)9-8-16(22)13-6-10-19(25-3)20(12-13)26-4;/h3-7,10-11,14,30H,8-9,12-13,15H2,1-2H3;3-7,10-12H,8-9,13H2,1-2H3;3-7,10-13H,8-9H2,1-2H3;3-9,12-13H,10-11H2,1-2H3;6-7,10-12H,5,8-9H2,1-4H3;5-7,10-12H,1,8-9H2,2-4H3;1H4
• InChIKey: FUXOVPGVONXTCN-UHFFFAOYSA-N
• XLogP: 27.19
• TPSA: 450.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 48
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2408.70
LogP ≤ 5	27.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane (CID 158149458) is 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane is C.C=Cc1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)ccc1OC.CCc1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)ccc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(C)cccc24)CO3)ccc1OCCO.COc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1ccc(C(=O)CCC(=O)c2ccc3ccccc3n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2ccc3cccnc3c2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane?

The InChIKey is FUXOVPGVONXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6S.C26H20FNO5S.2C21H19NO4.C20H23NO5.C20H21NO5.CH4/c1-16-4-3-5-18-26-25(36-28(16)18)15-35-23-11-7-19(29-27(23)26)21(32)9-8-20(31)17-6-10-22(34-13-12-30)24(14-17)33-2;1-31-20-10-6-14(12-22(20)32-2)18(29)8-9-19(30)17-7-11-21-25(28-17)24-15-4-3-5-16(27)26(15)34-23(24)13-33-21;1-25-20-10-7-16(13-21(20)26-2)19(24)9-8-18(23)15-6-5-14-4-3-11-22-17(14)12-15;1-25-20-12-8-15(13-21(20)26-2)18(23)10-11-19(24)17-9-7-14-5-3-4-6-16(14)22-17;2*1-5-14-18(24-2)11-7-15(21-14)17(23)9-8-16(22)13-6-10-19(25-3)20(12-13)26-4;/h3-7,10-11,14,30H,8-9,12-13,15H2,1-2H3;3-7,10-12H,8-9,13H2,1-2H3;3-7,10-13H,8-9H2,1-2H3;3-9,12-13H,10-11H2,1-2H3;6-7,10-12H,5,8-9H2,1-4H3;5-7,10-12H,1,8-9H2,2-4H3;1H4.

What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane?

1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane has a molecular weight of 2408.70 g/mol, XLogP of 27.19, 48 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-4-(6-ethenyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(6-ethyl-5-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-2-ylbutane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-quinolin-7-ylbutane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-(13-methyl-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)butane-1,4-dione;methane is sourced from PubChem (CID 158149458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).