5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine

C110H144ClF4NO17 — CID 162266167

About 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine

5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 162266167) has the molecular formula C110H144ClF4NO17 and a molecular weight of 1863.80 g/mol. Its IUPAC name is 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

• Compound Name: 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine
• PubChem CID: 162266167
• Molecular Formula: C110H144ClF4NO17
• Molecular Weight: 1863.80 g/mol
• Exact Mass: 1862.01
• IUPAC Name: 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine
• SMILES: CC(C)(C)c1cc(Cl)cc2c1OCCO2.CC(C)(C)c1cc(F)cc2c1OCCO2.CC(C)(C)c1ccc(F)c2c1OCCO2.CC(C)(C)c1cccc2c1OCCO2.COc1c(F)cc(F)cc1C(C)(C)C.COc1cc2c(c(C(C)(C)C)c1)OCCO2.COc1ccc(C)cc1C(C)(C)C.Cc1cc2c(c(C(C)(C)C)c1)OCCO2.[C-]#[N+]c1cc2c(c(C(C)(C)C)c1)OCCO2
• InChI: InChI=1S/C13H15NO2.C13H18O3.C13H18O2.C12H15ClO2.2C12H15FO2.C12H16O2.C12H18O.C11H14F2O/c2*1-13(2,3)10-7-9(14-4)8-11-12(10)16-6-5-15-11;1-9-7-10(13(2,3)4)12-11(8-9)14-5-6-15-12;2*1-12(2,3)9-6-8(13)7-10-11(9)15-5-4-14-10;1-12(2,3)8-4-5-9(13)11-10(8)14-6-7-15-11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9-6-7-11(13-5)10(8-9)12(2,3)4;1-11(2,3)8-5-7(12)6-9(13)10(8)14-4/h7-8H,5-6H2,1-3H3;7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;2*6-7H,4-5H2,1-3H3;4-5H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;6-8H,1-5H3;5-6H,1-4H3
• InChIKey: ZZXWMVWGMMMKTK-UHFFFAOYSA-N
• XLogP: 27.66
• TPSA: 161.27 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.80
LogP ≤ 5	27.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine?

The IUPAC name of 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine (CID 162266167) is 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine.

What is the SMILES notation for 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine?

The canonical SMILES for 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine is CC(C)(C)c1cc(Cl)cc2c1OCCO2.CC(C)(C)c1cc(F)cc2c1OCCO2.CC(C)(C)c1ccc(F)c2c1OCCO2.CC(C)(C)c1cccc2c1OCCO2.COc1c(F)cc(F)cc1C(C)(C)C.COc1cc2c(c(C(C)(C)C)c1)OCCO2.COc1ccc(C)cc1C(C)(C)C.Cc1cc2c(c(C(C)(C)C)c1)OCCO2.[C-]#[N+]c1cc2c(c(C(C)(C)C)c1)OCCO2.

What is the InChIKey of 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine?

The InChIKey is ZZXWMVWGMMMKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C13H18O3.C13H18O2.C12H15ClO2.2C12H15FO2.C12H16O2.C12H18O.C11H14F2O/c2*1-13(2,3)10-7-9(14-4)8-11-12(10)16-6-5-15-11;1-9-7-10(13(2,3)4)12-11(8-9)14-5-6-15-12;2*1-12(2,3)9-6-8(13)7-10-11(9)15-5-4-14-10;1-12(2,3)8-4-5-9(13)11-10(8)14-6-7-15-11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9-6-7-11(13-5)10(8-9)12(2,3)4;1-11(2,3)8-5-7(12)6-9(13)10(8)14-4/h7-8H,5-6H2,1-3H3;7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;2*6-7H,4-5H2,1-3H3;4-5H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;6-8H,1-5H3;5-6H,1-4H3.

What are the key properties of 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine?

5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 1863.80 g/mol, XLogP of 27.66, 3 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 162266167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).