methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate

C76H86BBrO14 — CID 159355353

About methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate

methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate (PubChem CID 159355353) has the molecular formula C76H86BBrO14 and a molecular weight of 1314.23 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
• PubChem CID: 159355353
• Molecular Formula: C76H86BBrO14
• Molecular Weight: 1314.23 g/mol
• Exact Mass: 1312.53
• IUPAC Name: methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
• SMILES: CCCc1c(OCCCOc2cc(OCc3ccccc3)c(B3OC(C)(C)C(C)(C)O3)cc2CC)cccc1Oc1ccccc1C(=O)OC.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(Br)cc2CC)cccc1Oc1ccccc1C(=O)OC
• InChI: InChI=1S/C41H49BO8.C35H37BrO6/c1-8-17-31-34(22-15-23-35(31)48-36-21-14-13-20-32(36)39(43)44-7)45-24-16-25-46-37-27-38(47-28-29-18-11-10-12-19-29)33(26-30(37)9-2)42-49-40(3,4)41(5,6)50-42;1-4-13-27-30(18-11-19-31(27)42-32-17-10-9-16-28(32)35(37)38-3)39-20-12-21-40-33-23-34(29(36)22-26(33)5-2)41-24-25-14-7-6-8-15-25/h10-15,18-23,26-27H,8-9,16-17,24-25,28H2,1-7H3;6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3
• InChIKey: LHVVASHJGXGEBO-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.23
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

The IUPAC name of methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate (CID 159355353) is methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate.

What is the SMILES notation for methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

The canonical SMILES for methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(B3OC(C)(C)C(C)(C)O3)cc2CC)cccc1Oc1ccccc1C(=O)OC.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(Br)cc2CC)cccc1Oc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

The InChIKey is LHVVASHJGXGEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49BO8.C35H37BrO6/c1-8-17-31-34(22-15-23-35(31)48-36-21-14-13-20-32(36)39(43)44-7)45-24-16-25-46-37-27-38(47-28-29-18-11-10-12-19-29)33(26-30(37)9-2)42-49-40(3,4)41(5,6)50-42;1-4-13-27-30(18-11-19-31(27)42-32-17-10-9-16-28(32)35(37)38-3)39-20-12-21-40-33-23-34(29(36)22-26(33)5-2)41-24-25-14-7-6-8-15-25/h10-15,18-23,26-27H,8-9,16-17,24-25,28H2,1-7H3;6-11,14-19,22-23H,4-5,12-13,20-21,24H2,1-3H3.

What are the key properties of methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate has a molecular weight of 1314.23 g/mol, XLogP of 17.48, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 159355353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).