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

C17H24BClO4 — CID 59627654

IUPACmethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C17H24BClO4/c1-7-12(15(20)21-6)11-8-9-13(14(19)10-11)18-22-16(2,3)17(4,5)23-18/h8-10,12H,7H2,1-6H3
InChIKeyGQDRJVVBGCAXMY-UHFFFAOYSA-N
MW338.64 g/mol
LogP3.31
Rot. Bonds4

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

methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate (PubChem CID 59627654) has the molecular formula C17H24BClO4 and a molecular weight of 338.64 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
PubChem CID59627654
Molecular FormulaC17H24BClO4
Molecular Weight338.64 g/mol
Exact Mass338.15
IUPAC Namemethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C17H24BClO4/c1-7-12(15(20)21-6)11-8-9-13(14(19)10-11)18-22-16(2,3)17(4,5)23-18/h8-10,12H,7H2,1-6H3
InChIKeyGQDRJVVBGCAXMY-UHFFFAOYSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 53.31
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

ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 132506308
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
methyl (2R)-2-[4-(4-hydroxyphenyl)phenyl]butanoate
CID 124565179
N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731373
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The IUPAC name of methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate (CID 59627654) is methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate.
What is the SMILES notation for methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The canonical SMILES for methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate is CCC(C(=O)OC)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
The InChIKey is GQDRJVVBGCAXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClO4/c1-7-12(15(20)21-6)11-8-9-13(14(19)10-11)18-22-16(2,3)17(4,5)23-18/h8-10,12H,7H2,1-6H3.
What are the key properties of methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate?
methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate has a molecular weight of 338.64 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate is sourced from PubChem (CID 59627654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).