methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C14H18BClO4 — CID 56973098

IUPACmethyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8H,1-5H3
InChIKeyOUPWIYDRPYRHNT-UHFFFAOYSA-N
MW296.56 g/mol
LogP2.43
Rot. Bonds2

About methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 56973098) has the molecular formula C14H18BClO4 and a molecular weight of 296.56 g/mol. Its IUPAC name is methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID56973098
Molecular FormulaC14H18BClO4
Molecular Weight296.56 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8H,1-5H3
InChIKeyOUPWIYDRPYRHNT-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
CID 171646387
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 56973098) is methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is OUPWIYDRPYRHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8H,1-5H3.
What are the key properties of methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 296.56 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 56973098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).