1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one

C21H25BO3 — CID 58677932

IUPAC1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
SMILESCC1(C)OB(c2ccc(CCC(=O)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C21H25BO3/c1-20(2)21(3,4)25-22(24-20)18-13-10-16(11-14-18)12-15-19(23)17-8-6-5-7-9-17/h5-11,13-14H,12,15H2,1-4H3
InChIKeyXKUPTXQQGHKGQM-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.80
Rot. Bonds5

About 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one

1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one (PubChem CID 58677932) has the molecular formula C21H25BO3 and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
PubChem CID58677932
Molecular FormulaC21H25BO3
Molecular Weight336.24 g/mol
Exact Mass336.19
IUPAC Name1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
SMILESCC1(C)OB(c2ccc(CCC(=O)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C21H25BO3/c1-20(2)21(3,4)25-22(24-20)18-13-10-16(11-14-18)12-15-19(23)17-8-6-5-7-9-17/h5-11,13-14H,12,15H2,1-4H3
InChIKeyXKUPTXQQGHKGQM-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677946
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167995454
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
CID 143929898
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 174115580
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 123895494
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one (CID 58677932) is 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one is CC1(C)OB(c2ccc(CCC(=O)c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
The InChIKey is XKUPTXQQGHKGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO3/c1-20(2)21(3,4)25-22(24-20)18-13-10-16(11-14-18)12-15-19(23)17-8-6-5-7-9-17/h5-11,13-14H,12,15H2,1-4H3.
What are the key properties of 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one has a molecular weight of 336.24 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 58677932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).