3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene

C113H160F4O31S4 — CID 158094607

About 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene

3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene (PubChem CID 158094607) has the molecular formula C113H160F4O31S4 and a molecular weight of 2218.75 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene.

Molecular Properties

• Compound Name: 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene
• PubChem CID: 158094607
• Molecular Formula: C113H160F4O31S4
• Molecular Weight: 2218.75 g/mol
• Exact Mass: 2216.98
• IUPAC Name: 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene
• SMILES: CCCOc1ccc(C)cc1S(C)(=O)=O.COCCOc1cc(F)c(C)cc1OC.COCCOc1ccc(C)cc1OC.COc1cc(C(C)(C)C)ccc1OCC(O)CO.COc1cc(C)ccc1C1(O)COC1.COc1cc(C)ccc1OCCCO.COc1cc(C)ccc1OCCOC(F)(F)F.COc1cc(C)ccc1S(=O)(=O)C(C)C.COc1cc(S(=O)(=O)C(C)C)ccc1C.Cc1ccc(OC(C)C)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C14H22O4.C11H13F3O3.C11H15FO3.4C11H16O3S.C11H14O3.2C11H16O3/c1-14(2,3)10-5-6-12(13(7-10)17-4)18-9-11(16)8-15;1-8-3-4-9(10(7-8)15-2)16-5-6-17-11(12,13)14;1-8-6-10(14-3)11(7-9(8)12)15-5-4-13-2;1-8(2)15(12,13)10-6-5-9(3)11(7-10)14-4;1-8(2)15(12,13)11-6-5-9(3)7-10(11)14-4;1-8(2)14-10-6-5-9(3)7-11(10)15(4,12)13;1-4-7-14-10-6-5-9(2)8-11(10)15(3,12)13;1-8-3-4-9(10(5-8)13-2)11(12)6-14-7-11;1-9-4-5-10(11(8-9)13-3)14-7-6-12-2;1-9-4-5-10(11(8-9)13-2)14-7-3-6-12/h5-7,11,15-16H,8-9H2,1-4H3;3-4,7H,5-6H2,1-2H3;6-7H,4-5H2,1-3H3;3*5-8H,1-4H3;5-6,8H,4,7H2,1-3H3;3-5,12H,6-7H2,1-2H3;4-5,8H,6-7H2,1-3H3;4-5,8,12H,3,6-7H2,1-2H3
• InChIKey: FONBOSVTNWRGAH-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 392.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2218.75
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene?

The IUPAC name of 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene (CID 158094607) is 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene.

What is the SMILES notation for 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene?

The canonical SMILES for 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene is CCCOc1ccc(C)cc1S(C)(=O)=O.COCCOc1cc(F)c(C)cc1OC.COCCOc1ccc(C)cc1OC.COc1cc(C(C)(C)C)ccc1OCC(O)CO.COc1cc(C)ccc1C1(O)COC1.COc1cc(C)ccc1OCCCO.COc1cc(C)ccc1OCCOC(F)(F)F.COc1cc(C)ccc1S(=O)(=O)C(C)C.COc1cc(S(=O)(=O)C(C)C)ccc1C.Cc1ccc(OC(C)C)c(S(C)(=O)=O)c1.

What is the InChIKey of 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene?

The InChIKey is FONBOSVTNWRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C11H13F3O3.C11H15FO3.4C11H16O3S.C11H14O3.2C11H16O3/c1-14(2,3)10-5-6-12(13(7-10)17-4)18-9-11(16)8-15;1-8-3-4-9(10(7-8)15-2)16-5-6-17-11(12,13)14;1-8-6-10(14-3)11(7-9(8)12)15-5-4-13-2;1-8(2)15(12,13)10-6-5-9(3)11(7-10)14-4;1-8(2)15(12,13)11-6-5-9(3)7-10(11)14-4;1-8(2)14-10-6-5-9(3)7-11(10)15(4,12)13;1-4-7-14-10-6-5-9(2)8-11(10)15(3,12)13;1-8-3-4-9(10(5-8)13-2)11(12)6-14-7-11;1-9-4-5-10(11(8-9)13-3)14-7-6-12-2;1-9-4-5-10(11(8-9)13-2)14-7-3-6-12/h5-7,11,15-16H,8-9H2,1-4H3;3-4,7H,5-6H2,1-2H3;6-7H,4-5H2,1-3H3;3*5-8H,1-4H3;5-6,8H,4,7H2,1-3H3;3-5,12H,6-7H2,1-2H3;4-5,8H,6-7H2,1-3H3;4-5,8,12H,3,6-7H2,1-2H3.

What are the key properties of 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene?

3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene has a molecular weight of 2218.75 g/mol, XLogP of 20.57, 40 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-2-methoxyphenoxy)propane-1,2-diol;1-fluoro-4-methoxy-5-(2-methoxyethoxy)-2-methylbenzene;2-methoxy-1-(2-methoxyethoxy)-4-methylbenzene;3-(2-methoxy-4-methylphenoxy)propan-1-ol;3-(2-methoxy-4-methylphenyl)oxetan-3-ol;2-methoxy-1-methyl-4-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-propan-2-ylsulfonylbenzene;2-methoxy-4-methyl-1-[2-(trifluoromethoxy)ethoxy]benzene;4-methyl-2-methylsulfonyl-1-propan-2-yloxybenzene;4-methyl-2-methylsulfonyl-1-propoxybenzene is sourced from PubChem (CID 158094607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).