1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

C131H128N8O25S — CID 160825167

IUPAC1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(C)c(C)c2)cc(C)c1OC.COc1cc(C(=O)CCC(=O)c2cccnc2)cc(C)c1OC.COc1cc(C)ccc1C(=O)CCC(=O)c1cccnc1.COc1ccc(C)cc1C(=O)CCC(=O)c1c(O)[nH]c(=O)[nH]c1=O.Cc1ccc(C(=O)CCC(=O)c2cccnc2)cc1.O=C(CCC(=O)c1ccccn1)c1ccccc1.O=C(CCC(=O)c1cccnc1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/C21H24O4.C18H19NO4.C17H17NO3.C16H16N2O6.C16H15NO2.2C15H13NO2.C13H11NO2S/c1-13-6-7-16(10-14(13)2)18(22)8-9-19(23)17-11-15(3)21(25-5)20(12-17)24-4;1-12-9-14(10-17(22-2)18(12)23-3)16(21)7-6-15(20)13-5-4-8-19-11-13;1-12-5-6-14(17(10-12)21-2)16(20)8-7-15(19)13-4-3-9-18-11-13;1-8-3-6-12(24-2)9(7-8)10(19)4-5-11(20)13-14(21)17-16(23)18-15(13)22;1-12-4-6-13(7-5-12)15(18)8-9-16(19)14-3-2-10-17-11-14;17-14(12-6-2-1-3-7-12)9-10-15(18)13-8-4-5-11-16-13;17-14(12-5-2-1-3-6-12)8-9-15(18)13-7-4-10-16-11-13;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h6-7,10-12H,8-9H2,1-5H3;4-5,8-11H,6-7H2,1-3H3;3-6,9-11H,7-8H2,1-2H3;3,6-7H,4-5H2,1-2H3,(H3,17,18,21,22,23);2-7,10-11H,8-9H2,1H3;1-8,11H,9-10H2;1-7,10-11H,8-9H2;1-5,8-9H,6-7H2
InChIKeySGBGHANFFLTDNK-UHFFFAOYSA-N
MW2246.56 g/mol
LogP23.98
Rot. Bonds46

About 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 160825167) has the molecular formula C131H128N8O25S and a molecular weight of 2246.56 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
PubChem CID160825167
Molecular FormulaC131H128N8O25S
Molecular Weight2246.56 g/mol
Exact Mass2244.87
IUPAC Name1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(C)c(C)c2)cc(C)c1OC.COc1cc(C(=O)CCC(=O)c2cccnc2)cc(C)c1OC.COc1cc(C)ccc1C(=O)CCC(=O)c1cccnc1.COc1ccc(C)cc1C(=O)CCC(=O)c1c(O)[nH]c(=O)[nH]c1=O.Cc1ccc(C(=O)CCC(=O)c2cccnc2)cc1.O=C(CCC(=O)c1ccccn1)c1ccccc1.O=C(CCC(=O)c1cccnc1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/C21H24O4.C18H19NO4.C17H17NO3.C16H16N2O6.C16H15NO2.2C15H13NO2.C13H11NO2S/c1-13-6-7-16(10-14(13)2)18(22)8-9-19(23)17-11-15(3)21(25-5)20(12-17)24-4;1-12-9-14(10-17(22-2)18(12)23-3)16(21)7-6-15(20)13-5-4-8-19-11-13;1-12-5-6-14(17(10-12)21-2)16(20)8-7-15(19)13-4-3-9-18-11-13;1-8-3-6-12(24-2)9(7-8)10(19)4-5-11(20)13-14(21)17-16(23)18-15(13)22;1-12-4-6-13(7-5-12)15(18)8-9-16(19)14-3-2-10-17-11-14;17-14(12-6-2-1-3-7-12)9-10-15(18)13-8-4-5-11-16-13;17-14(12-5-2-1-3-6-12)8-9-15(18)13-7-4-10-16-11-13;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h6-7,10-12H,8-9H2,1-5H3;4-5,8-11H,6-7H2,1-3H3;3-6,9-11H,7-8H2,1-2H3;3,6-7H,4-5H2,1-2H3,(H3,17,18,21,22,23);2-7,10-11H,8-9H2,1H3;1-8,11H,9-10H2;1-7,10-11H,8-9H2;1-5,8-9H,6-7H2
InChIKeySGBGHANFFLTDNK-UHFFFAOYSA-N
XLogP23.98
TPSA491.79 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds46
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.56
LogP ≤ 523.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Analyze 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 158795391
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione;2,2-dimethyl-1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 159153081
1-(3,4-dimethoxy-5-methylphenyl)-4-(5,6-dimethyl-3-pyridinyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 159431932
6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-hydroxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(4-methoxy-3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-(4-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);bis(1-phenyl-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
CID 160670076

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (CID 160825167) is 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(C)c(C)c2)cc(C)c1OC.COc1cc(C(=O)CCC(=O)c2cccnc2)cc(C)c1OC.COc1cc(C)ccc1C(=O)CCC(=O)c1cccnc1.COc1ccc(C)cc1C(=O)CCC(=O)c1c(O)[nH]c(=O)[nH]c1=O.Cc1ccc(C(=O)CCC(=O)c2cccnc2)cc1.O=C(CCC(=O)c1ccccn1)c1ccccc1.O=C(CCC(=O)c1cccnc1)c1ccccc1.O=C(CCC(=O)c1cccs1)c1ccccn1.
What is the InChIKey of 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is SGBGHANFFLTDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4.C18H19NO4.C17H17NO3.C16H16N2O6.C16H15NO2.2C15H13NO2.C13H11NO2S/c1-13-6-7-16(10-14(13)2)18(22)8-9-19(23)17-11-15(3)21(25-5)20(12-17)24-4;1-12-9-14(10-17(22-2)18(12)23-3)16(21)7-6-15(20)13-5-4-8-19-11-13;1-12-5-6-14(17(10-12)21-2)16(20)8-7-15(19)13-4-3-9-18-11-13;1-8-3-6-12(24-2)9(7-8)10(19)4-5-11(20)13-14(21)17-16(23)18-15(13)22;1-12-4-6-13(7-5-12)15(18)8-9-16(19)14-3-2-10-17-11-14;17-14(12-6-2-1-3-7-12)9-10-15(18)13-8-4-5-11-16-13;17-14(12-5-2-1-3-6-12)8-9-15(18)13-7-4-10-16-11-13;15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h6-7,10-12H,8-9H2,1-5H3;4-5,8-11H,6-7H2,1-3H3;3-6,9-11H,7-8H2,1-2H3;3,6-7H,4-5H2,1-2H3,(H3,17,18,21,22,23);2-7,10-11H,8-9H2,1H3;1-8,11H,9-10H2;1-7,10-11H,8-9H2;1-5,8-9H,6-7H2.
What are the key properties of 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 2246.56 g/mol, XLogP of 23.98, 46 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-methylphenyl)-4-(3,4-dimethylphenyl)butane-1,4-dione;1-(3,4-dimethoxy-5-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;6-hydroxy-5-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1H-pyrimidine-2,4-dione;1-(2-methoxy-4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyridin-3-ylbutane-1,4-dione;1-phenyl-4-pyridin-2-ylbutane-1,4-dione;1-phenyl-4-pyridin-3-ylbutane-1,4-dione;1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 160825167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).