1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C132H157N3O13S — CID 160775912

IUPAC1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC.CC(=O)c1ccc(N(C)C)cc1.CCC(C)(C)c1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1.CCc1ccc(CC2C(=O)C3(C)CCC2C3(C)C)cc1.COc1ccc(/C=C/C(C)=O)cc1.CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc(/C=C2\C(=O)C3(C)C(C)CC2C3(C)C)cc1.Cc1ccc(/C=C2\C(=O)C3(C)CC(C)C2C3(C)C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O3.2C19H24O.C19H26O.C17H16O2.C14H12N2O2S.C11H12O2.C10H13NO.C2H6/c1-5-21(2,3)17-10-6-15(7-11-17)19(22)14-20(23)16-8-12-18(24-4)13-9-16;1-12-6-8-14(9-7-12)10-15-16-13(2)11-19(5,17(15)20)18(16,3)4;1-12-6-8-14(9-7-12)11-15-16-10-13(2)19(5,17(15)20)18(16,3)4;1-5-13-6-8-14(9-7-13)12-15-16-10-11-19(4,17(15)20)18(16,2)3;1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-9(12)3-4-10-5-7-11(13-2)8-6-10;1-8(12)9-4-6-10(7-5-9)11(2)3;1-2/h6-13H,5,14H2,1-4H3;6-10,13,16H,11H2,1-5H3;6-9,11,13,16H,10H2,1-5H3;6-9,15-16H,5,10-12H2,1-4H3;3-10H,11H2,1-2H3;2-9H,1H3,(H,15,16);3-8H,1-2H3;4-7H,1-3H3;1-2H3/b;15-10-;15-11-;;;;4-3+;;
InChIKeyRZYAYPWJSHMFGI-VJYRSYDSSA-N
MW2025.78 g/mol
LogP30.24
Rot. Bonds23

About 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 160775912) has the molecular formula C132H157N3O13S and a molecular weight of 2025.78 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID160775912
Molecular FormulaC132H157N3O13S
Molecular Weight2025.78 g/mol
Exact Mass2024.14
IUPAC Name1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC.CC(=O)c1ccc(N(C)C)cc1.CCC(C)(C)c1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1.CCc1ccc(CC2C(=O)C3(C)CCC2C3(C)C)cc1.COc1ccc(/C=C/C(C)=O)cc1.CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc(/C=C2\C(=O)C3(C)C(C)CC2C3(C)C)cc1.Cc1ccc(/C=C2\C(=O)C3(C)CC(C)C2C3(C)C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24O3.2C19H24O.C19H26O.C17H16O2.C14H12N2O2S.C11H12O2.C10H13NO.C2H6/c1-5-21(2,3)17-10-6-15(7-11-17)19(22)14-20(23)16-8-12-18(24-4)13-9-16;1-12-6-8-14(9-7-12)10-15-16-13(2)11-19(5,17(15)20)18(16,3)4;1-12-6-8-14(9-7-12)11-15-16-10-13(2)19(5,17(15)20)18(16,3)4;1-5-13-6-8-14(9-7-13)12-15-16-10-11-19(4,17(15)20)18(16,2)3;1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-9(12)3-4-10-5-7-11(13-2)8-6-10;1-8(12)9-4-6-10(7-5-9)11(2)3;1-2/h6-13H,5,14H2,1-4H3;6-10,13,16H,11H2,1-5H3;6-9,11,13,16H,10H2,1-5H3;6-9,15-16H,5,10-12H2,1-4H3;3-10H,11H2,1-2H3;2-9H,1H3,(H,15,16);3-8H,1-2H3;4-7H,1-3H3;1-2H3/b;15-10-;15-11-;;;;4-3+;;
InChIKeyRZYAYPWJSHMFGI-VJYRSYDSSA-N
XLogP30.24
TPSA238.15 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002025.78
LogP ≤ 530.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 160775912) is 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is CC.CC(=O)c1ccc(N(C)C)cc1.CCC(C)(C)c1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1.CCc1ccc(CC2C(=O)C3(C)CCC2C3(C)C)cc1.COc1ccc(/C=C/C(C)=O)cc1.CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc(/C=C2\C(=O)C3(C)C(C)CC2C3(C)C)cc1.Cc1ccc(/C=C2\C(=O)C3(C)CC(C)C2C3(C)C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is RZYAYPWJSHMFGI-VJYRSYDSSA-N. The full InChI is InChI=1S/C21H24O3.2C19H24O.C19H26O.C17H16O2.C14H12N2O2S.C11H12O2.C10H13NO.C2H6/c1-5-21(2,3)17-10-6-15(7-11-17)19(22)14-20(23)16-8-12-18(24-4)13-9-16;1-12-6-8-14(9-7-12)10-15-16-13(2)11-19(5,17(15)20)18(16,3)4;1-12-6-8-14(9-7-12)11-15-16-10-13(2)19(5,17(15)20)18(16,3)4;1-5-13-6-8-14(9-7-13)12-15-16-10-11-19(4,17(15)20)18(16,2)3;1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-9(12)3-4-10-5-7-11(13-2)8-6-10;1-8(12)9-4-6-10(7-5-9)11(2)3;1-2/h6-13H,5,14H2,1-4H3;6-10,13,16H,11H2,1-5H3;6-9,11,13,16H,10H2,1-5H3;6-9,15-16H,5,10-12H2,1-4H3;3-10H,11H2,1-2H3;2-9H,1H3,(H,15,16);3-8H,1-2H3;4-7H,1-3H3;1-2H3/b;15-10-;15-11-;;;;4-3+;;.
What are the key properties of 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 2025.78 g/mol, XLogP of 30.24, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;3-[(4-ethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(E)-4-(4-methoxyphenyl)but-3-en-2-one;1-(4-methoxyphenyl)-3-[4-(2-methylbutan-2-yl)phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 160775912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).