(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine

C194H326N18O19S — CID 160657583

About (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine

(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 160657583) has the molecular formula C194H326N18O19S and a molecular weight of 3246.92 g/mol. Its IUPAC name is (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine
• PubChem CID: 160657583
• Molecular Formula: C194H326N18O19S
• Molecular Weight: 3246.92 g/mol
• Exact Mass: 3244.48
• IUPAC Name: (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine
• SMILES: C1CCOCC1.C=CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C=C/c1ccc2c(c1)OCO2.CC(=O)N(C)C.CC(C)(C)O.CC=C(C)C.CC=CC.CNC(=O)NC.COC(C)C.CON=C(C)C.CS(C)(=O)=O.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2c(ccn2C)c1.Cc1ccc2ncccc2c1.Cc1ccc2occc2c1.Cc1ccccc1.Cc1nc(C)nc(C)n1.Cn1ccnc1.c1ccc2ocnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cncnc1
• InChI: InChI=1S/C11H10O3.C10H11N.C10H9N.C9H9N.C9H10O2.C9H10O.C9H8O.C8H8O2.C7H5NO.C7H8.C6H9N3.C5H5N.C5H10O.C5H10.C4H6N2.2C4H4N2.2C4H9NO.C4H4O.2C4H10O.C4H8.C3H8N2O.C3H6.C2H6O2S.20C2H6/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-9(6-7)11-5-4-10-8;2*1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-2-4-7-6(3-1)8-5-9-7;1-7-5-3-2-4-6-7;1-4-7-5(2)9-6(3)8-4;2*1-2-4-6-5-3-1;1-4-5(2)3;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4(6)5(2)3;1-4(2)5-6-3;1-2-4-5-3-1;1-4(2)5-3;1-4(2,3)5;1-3-4-2;1-4-3(6)5-2;1-3-2;1-5(2,3)4;20*1-2/h2-6H,7H2,1H3;3-7H,1-2H3;2-7H,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2-4H,5H2,1H3;1-5H;2-6H,1H3;1-3H3;1-5H;1-5H2;4H,1-3H3;2-4H,1H3;2*1-4H;2*1-3H3;1-4H;4H,1-3H3;5H,1-3H3;3-4H,1-2H3;1-2H3,(H2,4,5,6);3H,1H2,2H3;1-2H3;20*1-2H3/b3-2+
• InChIKey: RLGCOZUBYFTJJN-NFTCFTFLSA-N
• XLogP: 54.64
• TPSA: 444.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 4
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3246.92
LogP ≤ 5	54.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine?

The IUPAC name of (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine (CID 160657583) is (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine.

What is the SMILES notation for (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine?

The canonical SMILES for (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine is C1CCOCC1.C=CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C=C/c1ccc2c(c1)OCO2.CC(=O)N(C)C.CC(C)(C)O.CC=C(C)C.CC=CC.CNC(=O)NC.COC(C)C.CON=C(C)C.CS(C)(=O)=O.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2c(ccn2C)c1.Cc1ccc2ncccc2c1.Cc1ccc2occc2c1.Cc1ccccc1.Cc1nc(C)nc(C)n1.Cn1ccnc1.c1ccc2ocnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cncnc1.

What is the InChIKey of (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine?

The InChIKey is RLGCOZUBYFTJJN-NFTCFTFLSA-N. The full InChI is InChI=1S/C11H10O3.C10H11N.C10H9N.C9H9N.C9H10O2.C9H10O.C9H8O.C8H8O2.C7H5NO.C7H8.C6H9N3.C5H5N.C5H10O.C5H10.C4H6N2.2C4H4N2.2C4H9NO.C4H4O.2C4H10O.C4H8.C3H8N2O.C3H6.C2H6O2S.20C2H6/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-9(6-7)11-5-4-10-8;2*1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-2-4-7-6(3-1)8-5-9-7;1-7-5-3-2-4-6-7;1-4-7-5(2)9-6(3)8-4;2*1-2-4-6-5-3-1;1-4-5(2)3;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4(6)5(2)3;1-4(2)5-6-3;1-2-4-5-3-1;1-4(2)5-3;1-4(2,3)5;1-3-4-2;1-4-3(6)5-2;1-3-2;1-5(2,3)4;20*1-2/h2-6H,7H2,1H3;3-7H,1-2H3;2-7H,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-3,6H,4-5H2,1H3;2-6H,1H3;2-4H,5H2,1H3;1-5H;2-6H,1H3;1-3H3;1-5H;1-5H2;4H,1-3H3;2-4H,1H3;2*1-4H;2*1-3H3;1-4H;4H,1-3H3;5H,1-3H3;3-4H,1-2H3;1-2H3,(H2,4,5,6);3H,1H2,2H3;1-2H3;20*1-2H3/b3-2+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine?

(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 3246.92 g/mol, XLogP of 54.64, 4 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one;1,3-benzoxazole;but-2-ene;N,N-dimethylacetamide;1,5-dimethylindole;1,3-dimethylurea;ethane;furan;2-methoxypropane;N-methoxypropan-2-imine;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methylbut-2-ene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-1H-indole;2-methylpropan-2-ol;6-methylquinoline;methylsulfonylmethane;oxane;prop-1-ene;pyridazine;pyridine;pyrimidine;toluene;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 160657583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).