[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid

C23H17BO4 — CID 22945165

IUPAC[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid
SMILESO=C(CC(=O)c1ccc2cc3cccc(B(O)O)c3cc2c1)c1ccccc1
InChIInChI=1S/C23H17BO4/c25-22(15-5-2-1-3-6-15)14-23(26)18-10-9-16-11-17-7-4-8-21(24(27)28)20(17)13-19(16)12-18/h1-13,27-28H,14H2
InChIKeyLYOCOGJZTWLIHI-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.13
Rot. Bonds5

About [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid

[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid (PubChem CID 22945165) has the molecular formula C23H17BO4 and a molecular weight of 368.20 g/mol. Its IUPAC name is [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid.

Molecular Properties

Compound Name[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid
PubChem CID22945165
Molecular FormulaC23H17BO4
Molecular Weight368.20 g/mol
Exact Mass368.12
IUPAC Name[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid
SMILESO=C(CC(=O)c1ccc2cc3cccc(B(O)O)c3cc2c1)c1ccccc1
InChIInChI=1S/C23H17BO4/c25-22(15-5-2-1-3-6-15)14-23(26)18-10-9-16-11-17-7-4-8-21(24(27)28)20(17)13-19(16)12-18/h1-13,27-28H,14H2
InChIKeyLYOCOGJZTWLIHI-UHFFFAOYSA-N
XLogP3.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

hexaphen-1-ylboronic acid
CID 175577698
CID 87197273
CID 87197273
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
hexacene-2-carboxylic acid
CID 87430666
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium
CID 58905985
pentacene-2,6-dicarboxylic acid
CID 88551135
phenanthren-2-yl(phenyl)methanone
CID 131857195
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
2-(butan-2-ylamino)-1-naphthalen-2-ylethanone
CID 82101621
naphthalene-2-carboxylic acid
CID 175967775

Frequently Asked Questions

What is the IUPAC name of [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid?
The IUPAC name of [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid (CID 22945165) is [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid.
What is the SMILES notation for [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid?
The canonical SMILES for [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid is O=C(CC(=O)c1ccc2cc3cccc(B(O)O)c3cc2c1)c1ccccc1.
What is the InChIKey of [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid?
The InChIKey is LYOCOGJZTWLIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BO4/c25-22(15-5-2-1-3-6-15)14-23(26)18-10-9-16-11-17-7-4-8-21(24(27)28)20(17)13-19(16)12-18/h1-13,27-28H,14H2.
What are the key properties of [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid?
[7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid has a molecular weight of 368.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-oxo-3-phenylpropanoyl)anthracen-1-yl]boronic acid is sourced from PubChem (CID 22945165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).