1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone

C159H183N5O12S — CID 158307100

About 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone (PubChem CID 158307100) has the molecular formula C159H183N5O12S and a molecular weight of 2388.30 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone
• PubChem CID: 158307100
• Molecular Formula: C159H183N5O12S
• Molecular Weight: 2388.30 g/mol
• Exact Mass: 2386.36
• IUPAC Name: 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone
• SMILES: CC.CC(=O)/C=C/c1ccc(C)cc1.CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1ccc(N(C)C)cc1.CC/C=C(\C)c1ccc(C(=O)CC(=O)c2ccc(C)cc2)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=C2\C(=O)C3(C)CCC2C3(C)C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1
• InChI: InChI=1S/C21H22O2.C20H22O2.2C19H24O.C18H22O.C14H12N2O2S.C14H12N2.C11H14O.C11H12O.C10H13NO.C2H6/c1-4-5-16(3)17-10-12-19(13-11-17)21(23)14-20(22)18-8-6-15(2)7-9-18;1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4;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;1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-7-5-11(10(4)12)6-8(2)9(7)3;1-9-3-6-11(7-4-9)8-5-10(2)12;1-8(12)9-4-6-10(7-5-9)11(2)3;1-2/h5-13H,4,14H2,1-3H3;5-12H,13H2,1-4H3;6-10,13,16H,11H2,1-5H3;6-9,11,13,16H,10H2,1-5H3;5-8,11,15H,9-10H2,1-4H3;2-9H,1H3,(H,15,16);2-9H,1H3,(H,15,16);5-6H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;1-2H3/b16-5+;;15-10-;15-11-;14-11-;;;;8-5+
• InChIKey: GNFFHVVGVAVJPR-UMSXLTAISA-N
• XLogP: 38.28
• TPSA: 265.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2388.30
LogP ≤ 5	38.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone?

The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone (CID 158307100) is 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone is CC.CC(=O)/C=C/c1ccc(C)cc1.CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1ccc(N(C)C)cc1.CC/C=C(\C)c1ccc(C(=O)CC(=O)c2ccc(C)cc2)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=C2\C(=O)C3(C)CCC2C3(C)C)cc1.Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone?

The InChIKey is GNFFHVVGVAVJPR-UMSXLTAISA-N. The full InChI is InChI=1S/C21H22O2.C20H22O2.2C19H24O.C18H22O.C14H12N2O2S.C14H12N2.C11H14O.C11H12O.C10H13NO.C2H6/c1-4-5-16(3)17-10-12-19(13-11-17)21(23)14-20(22)18-8-6-15(2)7-9-18;1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4;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;1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-7-5-11(10(4)12)6-8(2)9(7)3;1-9-3-6-11(7-4-9)8-5-10(2)12;1-8(12)9-4-6-10(7-5-9)11(2)3;1-2/h5-13H,4,14H2,1-3H3;5-12H,13H2,1-4H3;6-10,13,16H,11H2,1-5H3;6-9,11,13,16H,10H2,1-5H3;5-8,11,15H,9-10H2,1-4H3;2-9H,1H3,(H,15,16);2-9H,1H3,(H,15,16);5-6H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;1-2H3/b16-5+;;15-10-;15-11-;14-11-;;;;8-5+;;.

What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone?

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone has a molecular weight of 2388.30 g/mol, XLogP of 38.28, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-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;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 158307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).