[4-phenyl-2,6-di(propanoyl)phenyl]boronic acid

C18H19BO4 — CID 175202639

IUPAC[4-phenyl-2,6-di(propanoyl)phenyl]boronic acid
SMILESCCC(=O)c1cc(-c2ccccc2)cc(C(=O)CC)c1B(O)O
InChIInChI=1S/C18H19BO4/c1-3-16(20)14-10-13(12-8-6-5-7-9-12)11-15(17(21)4-2)18(14)19(22)23/h5-11,22-23H,3-4H2,1-2H3
InChIKeyFPAWWZIXKITSOG-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.22
Rot. Bonds6

About [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid

[4-phenyl-2,6-di(propanoyl)phenyl]boronic acid (PubChem CID 175202639) has the molecular formula C18H19BO4 and a molecular weight of 310.16 g/mol. Its IUPAC name is [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-phenyl-2,6-di(propanoyl)phenyl]boronic acid
PubChem CID175202639
Molecular FormulaC18H19BO4
Molecular Weight310.16 g/mol
Exact Mass310.14
IUPAC Name[4-phenyl-2,6-di(propanoyl)phenyl]boronic acid
SMILESCCC(=O)c1cc(-c2ccccc2)cc(C(=O)CC)c1B(O)O
InChIInChI=1S/C18H19BO4/c1-3-16(20)14-10-13(12-8-6-5-7-9-12)11-15(17(21)4-2)18(14)19(22)23/h5-11,22-23H,3-4H2,1-2H3
InChIKeyFPAWWZIXKITSOG-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.22
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

1-(2,4-diphenylphenyl)propan-1-one
CID 151246876
1,1'-biphenyl;propanoyl bromide
CID 175328868
1,1'-biphenyl;propanamide
CID 155213147
[4-phenyl-2,6-di(propan-2-yl)phenyl]boronic acid
CID 155616354
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934
1-phenyl(111C)propan-1-one
CID 11159350
1-(4-phenyl-3-propanoylnaphthalen-2-yl)propan-1-one
CID 102351912
1-(2-bromo-5-phenylphenyl)butan-1-one
CID 83988643
2-(2-propanoylphenyl)benzoic acid
CID 15194783
1-(2-methyl-6-phenylpyrimidin-4-yl)propan-1-one
CID 12562149
1,1'-biphenyl;methanol;propane
CID 91033003

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid?
The IUPAC name of [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid (CID 175202639) is [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid.
What is the SMILES notation for [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid?
The canonical SMILES for [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid is CCC(=O)c1cc(-c2ccccc2)cc(C(=O)CC)c1B(O)O.
What is the InChIKey of [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid?
The InChIKey is FPAWWZIXKITSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BO4/c1-3-16(20)14-10-13(12-8-6-5-7-9-12)11-15(17(21)4-2)18(14)19(22)23/h5-11,22-23H,3-4H2,1-2H3.
What are the key properties of [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid?
[4-phenyl-2,6-di(propanoyl)phenyl]boronic acid has a molecular weight of 310.16 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2,6-di(propanoyl)phenyl]boronic acid is sourced from PubChem (CID 175202639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).