[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid

C15H13BO4 — CID 71504747

IUPAC[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid
SMILESO=C1CC(c2cccc(B(O)O)c2)Oc2ccccc21
InChIInChI=1S/C15H13BO4/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-8,15,18-19H,9H2
InChIKeyFJDJMZIFPZOJLN-UHFFFAOYSA-N
MW268.08 g/mol
LogP1.07
Rot. Bonds2

About [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid

[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid (PubChem CID 71504747) has the molecular formula C15H13BO4 and a molecular weight of 268.08 g/mol. Its IUPAC name is [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid
PubChem CID71504747
Molecular FormulaC15H13BO4
Molecular Weight268.08 g/mol
Exact Mass268.09
IUPAC Name[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid
SMILESO=C1CC(c2cccc(B(O)O)c2)Oc2ccccc21
InChIInChI=1S/C15H13BO4/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-8,15,18-19H,9H2
InChIKeyFJDJMZIFPZOJLN-UHFFFAOYSA-N
XLogP1.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3-fluorophenyl)-2,3-dihydrochromen-4-one
CID 70363390
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475
2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 114671510
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 2802466
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
2-(3-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 114671437
2-naphthalen-1-yl-2,3-dihydrochromen-4-one
CID 12753196
7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 620596
(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydrochromen-4-one
CID 70503591
[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite
CID 21276850
4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970

Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid?
The IUPAC name of [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid (CID 71504747) is [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid is O=C1CC(c2cccc(B(O)O)c2)Oc2ccccc21.
What is the InChIKey of [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid?
The InChIKey is FJDJMZIFPZOJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BO4/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-8,15,18-19H,9H2.
What are the key properties of [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid?
[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid has a molecular weight of 268.08 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid is sourced from PubChem (CID 71504747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).