1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene

C72H106ClFO6 — CID 158598794

About 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene

1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene (PubChem CID 158598794) has the molecular formula C72H106ClFO6 and a molecular weight of 1122.08 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene.

Molecular Properties

• Compound Name: 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene
• PubChem CID: 158598794
• Molecular Formula: C72H106ClFO6
• Molecular Weight: 1122.08 g/mol
• Exact Mass: 1120.77
• IUPAC Name: 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene
• SMILES: COc1cc(C(C)(C)C)c(OC)cc1C.COc1cc(C)c(Cl)cc1C(C)(C)C.COc1cc(C)ccc1C(C)(C)C.COc1ccc(C(C)(C)C)c(C)c1.COc1ccc(C)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1
• InChI: InChI=1S/C13H20O2.C12H17ClO.3C12H18O.C11H15F/c1-9-7-12(15-6)10(13(2,3)4)8-11(9)14-5;1-8-6-11(14-5)9(7-10(8)13)12(2,3)4;1-9-8-10(13-5)6-7-11(9)12(2,3)4;1-9-6-7-10(13-5)8-11(9)12(2,3)4;1-9-6-7-10(12(2,3)4)11(8-9)13-5;1-8-5-6-10(12)9(7-8)11(2,3)4/h7-8H,1-6H3;6-7H,1-5H3;3*6-8H,1-5H3;5-7H,1-4H3
• InChIKey: HVJFKLCZSPHSLA-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.08
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene?

The IUPAC name of 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene (CID 158598794) is 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene.

What is the SMILES notation for 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene?

The canonical SMILES for 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene is COc1cc(C(C)(C)C)c(OC)cc1C.COc1cc(C)c(Cl)cc1C(C)(C)C.COc1cc(C)ccc1C(C)(C)C.COc1ccc(C(C)(C)C)c(C)c1.COc1ccc(C)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.

What is the InChIKey of 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene?

The InChIKey is HVJFKLCZSPHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2.C12H17ClO.3C12H18O.C11H15F/c1-9-7-12(15-6)10(13(2,3)4)8-11(9)14-5;1-8-6-11(14-5)9(7-10(8)13)12(2,3)4;1-9-8-10(13-5)6-7-11(9)12(2,3)4;1-9-6-7-10(13-5)8-11(9)12(2,3)4;1-9-6-7-10(12(2,3)4)11(8-9)13-5;1-8-5-6-10(12)9(7-8)11(2,3)4/h7-8H,1-6H3;6-7H,1-5H3;3*6-8H,1-5H3;5-7H,1-4H3.

What are the key properties of 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene?

1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene has a molecular weight of 1122.08 g/mol, XLogP of 20.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene is sourced from PubChem (CID 158598794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).