[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid

C15H11BO6 — CID 71504390

IUPAC[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
SMILESO=c1cc(-c2ccc(B(O)O)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H11BO6/c17-10-5-11(18)15-12(19)7-13(22-14(15)6-10)8-1-3-9(4-2-8)16(20)21/h1-7,17-18,20-21H
InChIKeyXRAAHOYHLDJBQW-UHFFFAOYSA-N
MW298.06 g/mol
LogP0.55
Rot. Bonds2

About [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid

[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid (PubChem CID 71504390) has the molecular formula C15H11BO6 and a molecular weight of 298.06 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
PubChem CID71504390
Molecular FormulaC15H11BO6
Molecular Weight298.06 g/mol
Exact Mass298.06
IUPAC Name[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
SMILESO=c1cc(-c2ccc(B(O)O)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H11BO6/c17-10-5-11(18)15-12(19)7-13(22-14(15)6-10)8-1-3-9(4-2-8)16(20)21/h1-7,17-18,20-21H
InChIKeyXRAAHOYHLDJBQW-UHFFFAOYSA-N
XLogP0.55
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
5,7-dihydroxy-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one
CID 172653209
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
2-[4-(4-aminobutyl)phenyl]-5,7-dihydroxychromen-4-one
CID 71600014
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one
CID 25170320
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid?
The IUPAC name of [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid (CID 71504390) is [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid?
The canonical SMILES for [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid is O=c1cc(-c2ccc(B(O)O)cc2)oc2cc(O)cc(O)c12.
What is the InChIKey of [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid?
The InChIKey is XRAAHOYHLDJBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BO6/c17-10-5-11(18)15-12(19)7-13(22-14(15)6-10)8-1-3-9(4-2-8)16(20)21/h1-7,17-18,20-21H.
What are the key properties of [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid?
[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid has a molecular weight of 298.06 g/mol, XLogP of 0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid is sourced from PubChem (CID 71504390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).