[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid

C16H13BO4 — CID 71504575

IUPAC[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid
SMILESCc1cccc2c(=O)cc(-c3cccc(B(O)O)c3)oc12
InChIInChI=1S/C16H13BO4/c1-10-4-2-7-13-14(18)9-15(21-16(10)13)11-5-3-6-12(8-11)17(19)20/h2-9,19-20H,1H3
InChIKeyVGJCJQNPLCKKPF-UHFFFAOYSA-N
MW280.09 g/mol
LogP1.45
Rot. Bonds2

About [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid

[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid (PubChem CID 71504575) has the molecular formula C16H13BO4 and a molecular weight of 280.09 g/mol. Its IUPAC name is [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid
PubChem CID71504575
Molecular FormulaC16H13BO4
Molecular Weight280.09 g/mol
Exact Mass280.09
IUPAC Name[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid
SMILESCc1cccc2c(=O)cc(-c3cccc(B(O)O)c3)oc12
InChIInChI=1S/C16H13BO4/c1-10-4-2-7-13-14(18)9-15(21-16(10)13)11-5-3-6-12(8-11)17(19)20/h2-9,19-20H,1H3
InChIKeyVGJCJQNPLCKKPF-UHFFFAOYSA-N
XLogP1.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 51.45
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

2-(4-hydroxyphenyl)-8-methylchromen-4-one
CID 24721527
2-(2-hydroxyphenyl)-8-methylchromen-4-one
CID 90123995
[3-(5-methylfuran-2-yl)phenyl]boronic acid
CID 90487961
4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
CID 141472574
4-oxo-2-phenylchromene-8-carbaldehyde
CID 13233926
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
2-(3-sulfanylphenyl)benzo[h]chromen-4-one
CID 155518659
8-benzyl-2-phenylchromen-4-one
CID 69123022
2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one
CID 54322360
6-chloro-8-methyl-2-(4-methylphenyl)chromen-4-one
CID 13190880
(8-methylnaphthalen-2-yl)boronic acid
CID 118802367
2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one
CID 67609078

Frequently Asked Questions

What is the IUPAC name of [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid?
The IUPAC name of [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid (CID 71504575) is [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid is Cc1cccc2c(=O)cc(-c3cccc(B(O)O)c3)oc12.
What is the InChIKey of [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid?
The InChIKey is VGJCJQNPLCKKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BO4/c1-10-4-2-7-13-14(18)9-15(21-16(10)13)11-5-3-6-12(8-11)17(19)20/h2-9,19-20H,1H3.
What are the key properties of [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid?
[3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid has a molecular weight of 280.09 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-methyl-4-oxochromen-2-yl)phenyl]boronic acid is sourced from PubChem (CID 71504575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).