1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H76B3BrO12 — CID 157167955

IUPAC1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1B1OC(C)(C)C(C)(C)O1.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.[H][2H]
InChIInChI=1S/C23H31BO5.C17H19BrO3.C12H24B2O4.H2/c1-7-25-16-26-15-18-14-20(27-19-10-8-17(2)9-11-19)12-13-21(18)24-28-22(3,4)23(5,6)29-24;1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h8-14H,7,15-16H2,1-6H3;4-10H,3,11-12H2,1-2H3;1-8H3;1H/i;;;1+1
InChIKeyANDDPIADQYRKDD-SGNQUONSSA-N
MW1006.51 g/mol
LogP12.15
Rot. Bonds16

About 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157167955) has the molecular formula C52H76B3BrO12 and a molecular weight of 1006.51 g/mol. Its IUPAC name is 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157167955
Molecular FormulaC52H76B3BrO12
Molecular Weight1006.51 g/mol
Exact Mass1005.49
IUPAC Name1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1B1OC(C)(C)C(C)(C)O1.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.[H][2H]
InChIInChI=1S/C23H31BO5.C17H19BrO3.C12H24B2O4.H2/c1-7-25-16-26-15-18-14-20(27-19-10-8-17(2)9-11-19)12-13-21(18)24-28-22(3,4)23(5,6)29-24;1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h8-14H,7,15-16H2,1-6H3;4-10H,3,11-12H2,1-2H3;1-8H3;1H/i;;;1+1
InChIKeyANDDPIADQYRKDD-SGNQUONSSA-N
XLogP12.15
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.51
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157167955) is 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1B1OC(C)(C)C(C)(C)O1.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.[H][2H].
What is the InChIKey of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ANDDPIADQYRKDD-SGNQUONSSA-N. The full InChI is InChI=1S/C23H31BO5.C17H19BrO3.C12H24B2O4.H2/c1-7-25-16-26-15-18-14-20(27-19-10-8-17(2)9-11-19)12-13-21(18)24-28-22(3,4)23(5,6)29-24;1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h8-14H,7,15-16H2,1-6H3;4-10H,3,11-12H2,1-2H3;1-8H3;1H/i;;;1+1.
What are the key properties of 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1006.51 g/mol, XLogP of 12.15, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).