(3-phenylmethoxycarbonylphenyl)boronic acid

C14H13BO4 — CID 2773249

IUPAC(3-phenylmethoxycarbonylphenyl)boronic acid
SMILESO=C(OCc1ccccc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
InChIKeyJJEBLYAGYRLJRG-UHFFFAOYSA-N
MW256.07 g/mol
LogP0.72
Rot. Bonds4

About (3-phenylmethoxycarbonylphenyl)boronic acid

(3-phenylmethoxycarbonylphenyl)boronic acid (PubChem CID 2773249) has the molecular formula C14H13BO4 and a molecular weight of 256.07 g/mol. Its IUPAC name is (3-phenylmethoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(3-phenylmethoxycarbonylphenyl)boronic acid
PubChem CID2773249
Molecular FormulaC14H13BO4
Molecular Weight256.07 g/mol
Exact Mass256.09
IUPAC Name(3-phenylmethoxycarbonylphenyl)boronic acid
SMILESO=C(OCc1ccccc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
InChIKeyJJEBLYAGYRLJRG-UHFFFAOYSA-N
XLogP0.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxybenzoate
CID 11736317
benzyl benzoate
CID 2345
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 3-tert-butylbenzoate
CID 59132221
(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
CID 71742045
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
benzyl 3-acetyloxybenzoate
CID 11334719
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-dimethylboranylbenzoate
CID 58436969
benzyl 3-(3-formylphenyl)benzoate
CID 177345183

Frequently Asked Questions

What is the IUPAC name of (3-phenylmethoxycarbonylphenyl)boronic acid?
The IUPAC name of (3-phenylmethoxycarbonylphenyl)boronic acid (CID 2773249) is (3-phenylmethoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (3-phenylmethoxycarbonylphenyl)boronic acid?
The canonical SMILES for (3-phenylmethoxycarbonylphenyl)boronic acid is O=C(OCc1ccccc1)c1cccc(B(O)O)c1.
What is the InChIKey of (3-phenylmethoxycarbonylphenyl)boronic acid?
The InChIKey is JJEBLYAGYRLJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2.
What are the key properties of (3-phenylmethoxycarbonylphenyl)boronic acid?
(3-phenylmethoxycarbonylphenyl)boronic acid has a molecular weight of 256.07 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylmethoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 2773249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).