1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C16H23BO4 — CID 133055478

IUPAC1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1C(C)=O
InChIInChI=1S/C16H23BO4/c1-10-8-12(9-13(19-7)14(10)11(2)18)17-20-15(3,4)16(5,6)21-17/h8-9H,1-7H3
InChIKeyWVJZEYOPCBBRIX-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.51
Rot. Bonds3

About 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 133055478) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID133055478
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Name1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1C(C)=O
InChIInChI=1S/C16H23BO4/c1-10-8-12(9-13(19-7)14(10)11(2)18)17-20-15(3,4)16(5,6)21-17/h8-9H,1-7H3
InChIKeyWVJZEYOPCBBRIX-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.51
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

methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 126455457
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166009677
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
tert-butyl-[2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 163353944

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 133055478) is 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1C(C)=O.
What is the InChIKey of 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is WVJZEYOPCBBRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-10-8-12(9-13(19-7)14(10)11(2)18)17-20-15(3,4)16(5,6)21-17/h8-9H,1-7H3.
What are the key properties of 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 290.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 133055478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).