methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C31H34BBrN2O6 — CID 166136455

IUPACmethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COCCc1cc(C#N)ccc1COc1cccc(Br)n1
InChIInChI=1S/C31H34BBrN2O6/c1-30(2)31(3,4)41-32(40-30)26-12-11-22(17-29(36)37-5)25(16-26)19-38-14-13-23-15-21(18-34)9-10-24(23)20-39-28-8-6-7-27(33)35-28/h6-12,15-16H,13-14,17,19-20H2,1-5H3
InChIKeyVNYXQXXNUAEZEJ-UHFFFAOYSA-N
MW621.34 g/mol
LogP5.07
Rot. Bonds11

About methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 166136455) has the molecular formula C31H34BBrN2O6 and a molecular weight of 621.34 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID166136455
Molecular FormulaC31H34BBrN2O6
Molecular Weight621.34 g/mol
Exact Mass620.17
IUPAC Namemethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COCCc1cc(C#N)ccc1COc1cccc(Br)n1
InChIInChI=1S/C31H34BBrN2O6/c1-30(2)31(3,4)41-32(40-30)26-12-11-22(17-29(36)37-5)25(16-26)19-38-14-13-23-15-21(18-34)9-10-24(23)20-39-28-8-6-7-27(33)35-28/h6-12,15-16H,13-14,17,19-20H2,1-5H3
InChIKeyVNYXQXXNUAEZEJ-UHFFFAOYSA-N
XLogP5.07
TPSA99.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.34
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]phenyl]acetate
CID 19366333
methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate
CID 166136513
methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate
CID 171613928
methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate
CID 175522713
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
2-bromo-6-[[2-[3-[4-methyl-2-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]-4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 166136391
methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate
CID 175531863
methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]acetate
CID 155433808
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
CID 165100219
CID 165100219
ethyl 2-[2-[2-[[2-chloro-5-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]methoxy]ethyl]-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 166136515
4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile
CID 166136406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 166136455) is methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1COCCc1cc(C#N)ccc1COc1cccc(Br)n1.
What is the InChIKey of methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is VNYXQXXNUAEZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BBrN2O6/c1-30(2)31(3,4)41-32(40-30)26-12-11-22(17-29(36)37-5)25(16-26)19-38-14-13-23-15-21(18-34)9-10-24(23)20-39-28-8-6-7-27(33)35-28/h6-12,15-16H,13-14,17,19-20H2,1-5H3.
What are the key properties of methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 621.34 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 166136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).