anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene

C219H251N13O15S — CID 158734940

About anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene

anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene (PubChem CID 158734940) has the molecular formula C219H251N13O15S and a molecular weight of 3337.56 g/mol. Its IUPAC name is anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene.

Molecular Properties

• Compound Name: anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene
• PubChem CID: 158734940
• Molecular Formula: C219H251N13O15S
• Molecular Weight: 3337.56 g/mol
• Exact Mass: 3334.90
• IUPAC Name: anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene
• SMILES: CC(C)Oc1ccccc1.CC1COCCO1.CC1COc2ccccc2O1.CC1Cc2ccccc2C1.CCC(C)Oc1ccccc1.CCCC#Cc1ccc2c(c1)CC(C)C2.COC(=O)NCCC#Cc1ccc2c(c1)CC(C)C2.COc1ccc(C)cc1.COc1cccc(C)c1.COc1ccccc1.COc1ccccc1C.Cc1ccc2c(c1)CC(C)C2.Cc1ccc2c(c1)CN(C)C2.Cc1ccc2c(c1)OCO2.Cc1ccc2ccc(Cc3nc4ccccc4o3)cc2c1.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cnc2ccccc2n1.Cc1cnccn1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2s1
• InChI: InChI=1S/C19H15NO.C16H19NO2.C15H18.C11H14.C11H10.C10H13N.C10H14O.C10H12.C9H8N2.C9H10O2.C9H12O.C8H8N2.C8H7NS.C8H8O2.3C8H10O.C7H8O.C7H8.3C6H7N.C5H6N2.C5H10O2/c1-13-6-8-15-9-7-14(11-16(15)10-13)12-19-20-17-4-2-3-5-18(17)21-19;1-12-9-14-7-6-13(11-15(14)10-12)5-3-4-8-17-16(18)19-2;1-3-4-5-6-13-7-8-14-9-12(2)10-15(14)11-13;1-8-3-4-10-6-9(2)7-11(10)5-8;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-3-4-9-6-11(2)7-10(9)5-8;1-3-9(2)11-10-7-5-4-6-8-10;1-8-6-9-4-2-3-5-10(9)7-8;2*1-7-6-10-8-4-2-3-5-9(8)11-7;1-8(2)10-9-6-4-3-5-7-9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-2-3-7-8(4-6)10-5-9-7;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-4-6-2-3-7-5/h2-11H,12H2,1H3;6-7,11-12H,4,8-10H2,1-2H3,(H,17,18);7-8,11-12H,3-4,9-10H2,1-2H3;3-5,9H,6-7H2,1-2H3;2-8H,1H3;3-5H,6-7H2,1-2H3;4-9H,3H2,1-2H3;2-5,8H,6-7H2,1H3;2-6H,1H3;2-5,7H,6H2,1H3;3-8H,1-2H3;2-5H,1H3,(H,9,10);2-5H,1H3;2-4H,5H2,1H3;3*3-6H,1-2H3;2-6H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3;5H,2-4H2,1H3
• InChIKey: ILOGLCGACUVPNT-UHFFFAOYSA-N
• XLogP: 51.61
• TPSA: 310.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 248
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3337.56
LogP ≤ 5	51.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene?

The IUPAC name of anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene (CID 158734940) is anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene.

What is the SMILES notation for anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene?

The canonical SMILES for anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene is CC(C)Oc1ccccc1.CC1COCCO1.CC1COc2ccccc2O1.CC1Cc2ccccc2C1.CCC(C)Oc1ccccc1.CCCC#Cc1ccc2c(c1)CC(C)C2.COC(=O)NCCC#Cc1ccc2c(c1)CC(C)C2.COc1ccc(C)cc1.COc1cccc(C)c1.COc1ccccc1.COc1ccccc1C.Cc1ccc2c(c1)CC(C)C2.Cc1ccc2c(c1)CN(C)C2.Cc1ccc2c(c1)OCO2.Cc1ccc2ccc(Cc3nc4ccccc4o3)cc2c1.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1cnc2ccccc2n1.Cc1cnccn1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2s1.

What is the InChIKey of anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene?

The InChIKey is ILOGLCGACUVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO.C16H19NO2.C15H18.C11H14.C11H10.C10H13N.C10H14O.C10H12.C9H8N2.C9H10O2.C9H12O.C8H8N2.C8H7NS.C8H8O2.3C8H10O.C7H8O.C7H8.3C6H7N.C5H6N2.C5H10O2/c1-13-6-8-15-9-7-14(11-16(15)10-13)12-19-20-17-4-2-3-5-18(17)21-19;1-12-9-14-7-6-13(11-15(14)10-12)5-3-4-8-17-16(18)19-2;1-3-4-5-6-13-7-8-14-9-12(2)10-15(14)11-13;1-8-3-4-10-6-9(2)7-11(10)5-8;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-3-4-9-6-11(2)7-10(9)5-8;1-3-9(2)11-10-7-5-4-6-8-10;1-8-6-9-4-2-3-5-10(9)7-8;2*1-7-6-10-8-4-2-3-5-9(8)11-7;1-8(2)10-9-6-4-3-5-7-9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-2-3-7-8(4-6)10-5-9-7;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-4-6-2-3-7-5/h2-11H,12H2,1H3;6-7,11-12H,4,8-10H2,1-2H3,(H,17,18);7-8,11-12H,3-4,9-10H2,1-2H3;3-5,9H,6-7H2,1-2H3;2-8H,1H3;3-5H,6-7H2,1-2H3;4-9H,3H2,1-2H3;2-5,8H,6-7H2,1H3;2-6H,1H3;2-5,7H,6H2,1H3;3-8H,1-2H3;2-5H,1H3,(H,9,10);2-5H,1H3;2-4H,5H2,1H3;3*3-6H,1-2H3;2-6H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3;5H,2-4H2,1H3.

What are the key properties of anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene?

anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene has a molecular weight of 3337.56 g/mol, XLogP of 51.61, 14 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;butan-2-yloxybenzene;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyl-1,3-dihydroisoindole;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;3-methyl-2,3-dihydro-1,4-benzodioxine;2-methyl-2,3-dihydro-1H-indene;2-methyl-1,4-dioxane;methyl N-[4-(2-methyl-2,3-dihydro-1H-inden-5-yl)but-3-ynyl]carbamate;2-methylnaphthalene;2-[(7-methylnaphthalen-2-yl)methyl]-1,3-benzoxazole;2-methyl-5-pent-1-ynyl-2,3-dihydro-1H-indene;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylquinoxaline;propan-2-yloxybenzene;toluene is sourced from PubChem (CID 158734940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).