(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate

C40H52BClN4O10 — CID 159674257

IUPAC(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2cnc(CO)cn2)cc1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.OCc1cnc(Cl)cn1
InChIInChI=1S/C18H27BO5.C17H20N2O4.C5H5ClN2O/c1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;1-17(2,16(21)22-3)11-23-14-6-4-12(5-7-14)15-9-18-13(10-20)8-19-15;6-5-2-7-4(3-9)1-8-5/h8-11H,12H2,1-7H3;4-9,20H,10-11H2,1-3H3;1-2,9H,3H2
InChIKeyMUJWDBPOKGWCAB-UHFFFAOYSA-N
MW795.14 g/mol
LogP5.40
Rot. Bonds12

About (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate

(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 159674257) has the molecular formula C40H52BClN4O10 and a molecular weight of 795.14 g/mol. Its IUPAC name is (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate
PubChem CID159674257
Molecular FormulaC40H52BClN4O10
Molecular Weight795.14 g/mol
Exact Mass794.35
IUPAC Name(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2cnc(CO)cn2)cc1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.OCc1cnc(Cl)cn1
InChIInChI=1S/C18H27BO5.C17H20N2O4.C5H5ClN2O/c1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;1-17(2,16(21)22-3)11-23-14-6-4-12(5-7-14)15-9-18-13(10-20)8-19-15;6-5-2-7-4(3-9)1-8-5/h8-11H,12H2,1-7H3;4-9,20H,10-11H2,1-3H3;1-2,9H,3H2
InChIKeyMUJWDBPOKGWCAB-UHFFFAOYSA-N
XLogP5.40
TPSA181.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.14
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160517787
1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate
CID 158258154
6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate
CID 160576035
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
CID 118030517
2-[[2-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 3-[4-[5-(5-cyano-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
CID 161007384
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate
CID 79794322
4,4,5,5-tetramethyl-2-[4-(2-methylidenebutoxy)phenyl]-1,3,2-dioxaborolane
CID 79662510

Frequently Asked Questions

What is the IUPAC name of (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate (CID 159674257) is (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2cnc(CO)cn2)cc1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.OCc1cnc(Cl)cn1.
What is the InChIKey of (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is MUJWDBPOKGWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO5.C17H20N2O4.C5H5ClN2O/c1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;1-17(2,16(21)22-3)11-23-14-6-4-12(5-7-14)15-9-18-13(10-20)8-19-15;6-5-2-7-4(3-9)1-8-5/h8-11H,12H2,1-7H3;4-9,20H,10-11H2,1-3H3;1-2,9H,3H2.
What are the key properties of (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate?
(5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 795.14 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyrazin-2-yl)methanol;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 3-[4-[5-(hydroxymethyl)pyrazin-2-yl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 159674257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).