methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H25BO5 — CID 126455457

IUPACmethyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1C(=O)OC
InChIInChI=1S/C17H25BO5/c1-8-11-9-12(10-13(20-6)14(11)15(19)21-7)18-22-16(2,3)17(4,5)23-18/h9-10H,8H2,1-7H3
InChIKeyWTQSEBNRQLYGFP-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 126455457) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID126455457
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Namemethyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1C(=O)OC
InChIInChI=1S/C17H25BO5/c1-8-11-9-12(10-13(20-6)14(11)15(19)21-7)18-22-16(2,3)17(4,5)23-18/h9-10H,8H2,1-7H3
InChIKeyWTQSEBNRQLYGFP-UHFFFAOYSA-N
XLogP2.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140843217
1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 133055478
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166009677
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
2-methoxy-N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 139592794

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 126455457) is methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is WTQSEBNRQLYGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO5/c1-8-11-9-12(10-13(20-6)14(11)15(19)21-7)18-22-16(2,3)17(4,5)23-18/h9-10H,8H2,1-7H3.
What are the key properties of methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 320.19 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 126455457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).