1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate

C114H167BrCl3NO5S — CID 158435849

IUPAC1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC(C)c1cc(C(=O)CO)cc(C(=O)OC)c1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc(Br)c1.CCC(C)c1cccc2c1C1C=CC=CC1N2.CCC(C)c1cccc2ccccc12
InChIInChI=1S/C16H19N.C14H18O4.C14H16.C12H14O.C12H14S.C10H13Br.C10H12Cl2.C10H13Cl.8C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-4-9(2)10-5-11(13(16)8-15)7-12(6-10)14(17)18-3;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;8*1-2/h4-11,13-14,17H,3H2,1-2H3;5-7,9,15H,4,8H2,1-3H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;8*1-2H3
InChIKeyHCFDGDZDWHTUDL-UHFFFAOYSA-N
MW1849.92 g/mol
LogP39.61
Rot. Bonds19

About 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate

1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate (PubChem CID 158435849) has the molecular formula C114H167BrCl3NO5S and a molecular weight of 1849.92 g/mol. Its IUPAC name is 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate.

Molecular Properties

Compound Name1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate
PubChem CID158435849
Molecular FormulaC114H167BrCl3NO5S
Molecular Weight1849.92 g/mol
Exact Mass1846.08
IUPAC Name1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC(C)c1cc(C(=O)CO)cc(C(=O)OC)c1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc(Br)c1.CCC(C)c1cccc2c1C1C=CC=CC1N2.CCC(C)c1cccc2ccccc12
InChIInChI=1S/C16H19N.C14H18O4.C14H16.C12H14O.C12H14S.C10H13Br.C10H12Cl2.C10H13Cl.8C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-4-9(2)10-5-11(13(16)8-15)7-12(6-10)14(17)18-3;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;8*1-2/h4-11,13-14,17H,3H2,1-2H3;5-7,9,15H,4,8H2,1-3H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;8*1-2H3
InChIKeyHCFDGDZDWHTUDL-UHFFFAOYSA-N
XLogP39.61
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001849.92
LogP ≤ 539.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate?
The IUPAC name of 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate (CID 158435849) is 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate.
What is the SMILES notation for 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate?
The canonical SMILES for 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate is CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)c1cc(C(=O)CO)cc(C(=O)OC)c1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc(Br)c1.CCC(C)c1cccc2c1C1C=CC=CC1N2.CCC(C)c1cccc2ccccc12.
What is the InChIKey of 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate?
The InChIKey is HCFDGDZDWHTUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C14H18O4.C14H16.C12H14O.C12H14S.C10H13Br.C10H12Cl2.C10H13Cl.8C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-4-9(2)10-5-11(13(16)8-15)7-12(6-10)14(17)18-3;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9;8*1-2/h4-11,13-14,17H,3H2,1-2H3;5-7,9,15H,4,8H2,1-3H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;8*1-2H3.
What are the key properties of 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate?
1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate has a molecular weight of 1849.92 g/mol, XLogP of 39.61, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-butan-2-ylbenzene;5-butan-2-yl-9,9a-dihydro-4aH-carbazole;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;1-butan-2-yl-4-chlorobenzene;4-butan-2-yl-1,2-dichlorobenzene;1-butan-2-ylnaphthalene;ethane;methyl 3-butan-2-yl-5-(2-hydroxyacetyl)benzoate is sourced from PubChem (CID 158435849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).