methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C16H23BO5 — CID 155970444

IUPACmethyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)13-10-12(19-5)8-7-11(13)9-14(18)20-6/h7-8,10H,9H2,1-6H3
InChIKeyOSBUSMVVUXSLQY-UHFFFAOYSA-N
MW306.17 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 155970444) has the molecular formula C16H23BO5 and a molecular weight of 306.17 g/mol. Its IUPAC name is methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID155970444
Molecular FormulaC16H23BO5
Molecular Weight306.17 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)13-10-12(19-5)8-7-11(13)9-14(18)20-6/h7-8,10H,9H2,1-6H3
InChIKeyOSBUSMVVUXSLQY-UHFFFAOYSA-N
XLogP1.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 155970444) is methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is COC(=O)Cc1ccc(OC)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is OSBUSMVVUXSLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)13-10-12(19-5)8-7-11(13)9-14(18)20-6/h7-8,10H,9H2,1-6H3.
What are the key properties of methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 306.17 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 155970444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).