(3-acetyloxy-4-methoxyphenyl)boronic acid

C9H11BO5 — CID 119084154

IUPAC(3-acetyloxy-4-methoxyphenyl)boronic acid
SMILESCOc1ccc(B(O)O)cc1OC(C)=O
InChIInChI=1S/C9H11BO5/c1-6(11)15-9-5-7(10(12)13)3-4-8(9)14-2/h3-5,12-13H,1-2H3
InChIKeyMPQVDHLVPHARQS-UHFFFAOYSA-N
MW209.99 g/mol
LogP-0.70
Rot. Bonds3

About (3-acetyloxy-4-methoxyphenyl)boronic acid

(3-acetyloxy-4-methoxyphenyl)boronic acid (PubChem CID 119084154) has the molecular formula C9H11BO5 and a molecular weight of 209.99 g/mol. Its IUPAC name is (3-acetyloxy-4-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-acetyloxy-4-methoxyphenyl)boronic acid
PubChem CID119084154
Molecular FormulaC9H11BO5
Molecular Weight209.99 g/mol
Exact Mass210.07
IUPAC Name(3-acetyloxy-4-methoxyphenyl)boronic acid
SMILESCOc1ccc(B(O)O)cc1OC(C)=O
InChIInChI=1S/C9H11BO5/c1-6(11)15-9-5-7(10(12)13)3-4-8(9)14-2/h3-5,12-13H,1-2H3
InChIKeyMPQVDHLVPHARQS-UHFFFAOYSA-N
XLogP-0.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.99
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3-nitrophenyl)boronic acid
CID 46739834
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(3,4-dimethoxyphenyl) acetate
CID 593001
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
[4-methoxy-3-(methoxysulfamoyl)phenyl]boronic acid
CID 91759393
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-methoxyphenyl)boronic acid?
The IUPAC name of (3-acetyloxy-4-methoxyphenyl)boronic acid (CID 119084154) is (3-acetyloxy-4-methoxyphenyl)boronic acid.
What is the SMILES notation for (3-acetyloxy-4-methoxyphenyl)boronic acid?
The canonical SMILES for (3-acetyloxy-4-methoxyphenyl)boronic acid is COc1ccc(B(O)O)cc1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4-methoxyphenyl)boronic acid?
The InChIKey is MPQVDHLVPHARQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO5/c1-6(11)15-9-5-7(10(12)13)3-4-8(9)14-2/h3-5,12-13H,1-2H3.
What are the key properties of (3-acetyloxy-4-methoxyphenyl)boronic acid?
(3-acetyloxy-4-methoxyphenyl)boronic acid has a molecular weight of 209.99 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-methoxyphenyl)boronic acid is sourced from PubChem (CID 119084154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).