1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C26H38BBrO6 — CID 67176153

IUPAC1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1.COCCCOc1cccc(Br)c1
InChIInChI=1S/C16H25BO4.C10H13BrO2/c1-15(2)16(3,4)21-17(20-15)13-8-6-9-14(12-13)19-11-7-10-18-5;1-12-6-3-7-13-10-5-2-4-9(11)8-10/h6,8-9,12H,7,10-11H2,1-5H3;2,4-5,8H,3,6-7H2,1H3
InChIKeyWETBBYHKWKYQDR-UHFFFAOYSA-N
MW537.30 g/mol
LogP5.27
Rot. Bonds11

About 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 67176153) has the molecular formula C26H38BBrO6 and a molecular weight of 537.30 g/mol. Its IUPAC name is 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID67176153
Molecular FormulaC26H38BBrO6
Molecular Weight537.30 g/mol
Exact Mass536.19
IUPAC Name1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1.COCCCOc1cccc(Br)c1
InChIInChI=1S/C16H25BO4.C10H13BrO2/c1-15(2)16(3,4)21-17(20-15)13-8-6-9-14(12-13)19-11-7-10-18-5;1-12-6-3-7-13-10-5-2-4-9(11)8-10/h6,8-9,12H,7,10-11H2,1-5H3;2,4-5,8H,3,6-7H2,1H3
InChIKeyWETBBYHKWKYQDR-UHFFFAOYSA-N
XLogP5.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 67176153) is 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1.COCCCOc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WETBBYHKWKYQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO4.C10H13BrO2/c1-15(2)16(3,4)21-17(20-15)13-8-6-9-14(12-13)19-11-7-10-18-5;1-12-6-3-7-13-10-5-2-4-9(11)8-10/h6,8-9,12H,7,10-11H2,1-5H3;2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 537.30 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 67176153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).