2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole — IUPAC name, SMILES, InChIKey & properties

Name: 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole

2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole (PubChem CID 159322696) has the molecular formula C99H126N4O7S2 and a molecular weight of 1548.25 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole.

Molecular Properties

Compound Name	2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole
PubChem CID	159322696
Molecular Formula	C99H126N4O7S2
Molecular Weight	1548.25 g/mol
Exact Mass	1546.91
IUPAC Name	2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole
SMILES	CC(C)Cc1ccc2c(c1)OCC(C)(C)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2cn[nH]c2c1.CC(C)Cc1ccc2oncc2c1.CC(C)Cc1ccc2sncc2c1.Cc1cc2cc(CC(C)C)ccc2o1.Cc1cc2cc(CC(C)C)ccc2s1.Cc1oc2ccc(CC(C)C)cc2c1C
InChI	InChI=1S/C14H20O2.C14H18O.C13H16O.C13H16S.C12H16O2.C11H14N2.C11H13NO.C11H13NS/c1-10(2)7-11-5-6-12-13(8-11)15-9-14(3,4)16-12;1-9(2)7-12-5-6-14-13(8-12)10(3)11(4)15-14;21-9(2)6-11-4-5-13-12(8-11)7-10(3)14-13;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-10-7-12-13-11(10)6-9;21-8(2)5-9-3-4-11-10(6-9)7-12-13-11/h5-6,8,10H,7,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;24-5,7-9H,6H2,1-3H3;3-4,8-9H,5-7H2,1-2H3;3-4,6-8H,5H2,1-2H3,(H,12,13);23-4,6-8H,5H2,1-2H3
InChIKey	LDYVDIFAWKMXQV-UHFFFAOYSA-N
XLogP	27.97
TPSA	130.80 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	16
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.25
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Analyze 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole?

The IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole (CID 159322696) is 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole.

What is the SMILES notation for 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole?

The canonical SMILES for 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole is CC(C)Cc1ccc2c(c1)OCC(C)(C)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2cn[nH]c2c1.CC(C)Cc1ccc2oncc2c1.CC(C)Cc1ccc2sncc2c1.Cc1cc2cc(CC(C)C)ccc2o1.Cc1cc2cc(CC(C)C)ccc2s1.Cc1oc2ccc(CC(C)C)cc2c1C.

What is the InChIKey of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole?

The InChIKey is LDYVDIFAWKMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C14H18O.C13H16O.C13H16S.C12H16O2.C11H14N2.C11H13NO.C11H13NS/c1-10(2)7-11-5-6-12-13(8-11)15-9-14(3,4)16-12;1-9(2)7-12-5-6-14-13(8-12)10(3)11(4)15-14;2*1-9(2)6-11-4-5-13-12(8-11)7-10(3)14-13;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-8(2)5-9-3-4-10-7-12-13-11(10)6-9;2*1-8(2)5-9-3-4-11-10(6-9)7-12-13-11/h5-6,8,10H,7,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;2*4-5,7-9H,6H2,1-3H3;3-4,8-9H,5-7H2,1-2H3;3-4,6-8H,5H2,1-2H3,(H,12,13);2*3-4,6-8H,5H2,1-2H3.

What are the key properties of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole?

Where does this data come from?

All data for 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzothiophene;5-(2-methylpropyl)-1,2-benzothiazole;5-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-1H-indazole is sourced from PubChem (CID 159322696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).