(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one

C21H24BClO3 — CID 71568130

IUPAC(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
SMILESCC1(C)OB([C@H](CC(=O)c2ccccc2)c2cccc(Cl)c2)OC1(C)C
InChIInChI=1S/C21H24BClO3/c1-20(2)21(3,4)26-22(25-20)18(16-11-8-12-17(23)13-16)14-19(24)15-9-6-5-7-10-15/h5-13,18H,14H2,1-4H3/t18-/m1/s1
InChIKeySKAYFIXBWAXWRC-GOSISDBHSA-N
MW370.69 g/mol
LogP5.33
Rot. Bonds5

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

(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one (PubChem CID 71568130) has the molecular formula C21H24BClO3 and a molecular weight of 370.69 g/mol. Its IUPAC name is (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
PubChem CID71568130
Molecular FormulaC21H24BClO3
Molecular Weight370.69 g/mol
Exact Mass370.15
IUPAC Name(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
SMILESCC1(C)OB([C@H](CC(=O)c2ccccc2)c2cccc(Cl)c2)OC1(C)C
InChIInChI=1S/C21H24BClO3/c1-20(2)21(3,4)26-22(25-20)18(16-11-8-12-17(23)13-16)14-19(24)15-9-6-5-7-10-15/h5-13,18H,14H2,1-4H3/t18-/m1/s1
InChIKeySKAYFIXBWAXWRC-GOSISDBHSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.33
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

N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 78115171
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938495
2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 66759629
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306
(3R)-3-(3-chlorophenyl)-3-(1H-indol-3-yl)-1-phenylpropan-1-one
CID 50901337
3-(3-chlorophenyl)butanoic acid
CID 71683749
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816117
3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174051067
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The IUPAC name of (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one (CID 71568130) is (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one.
What is the SMILES notation for (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The canonical SMILES for (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one is CC1(C)OB([C@H](CC(=O)c2ccccc2)c2cccc(Cl)c2)OC1(C)C.
What is the InChIKey of (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
The InChIKey is SKAYFIXBWAXWRC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24BClO3/c1-20(2)21(3,4)26-22(25-20)18(16-11-8-12-17(23)13-16)14-19(24)15-9-6-5-7-10-15/h5-13,18H,14H2,1-4H3/t18-/m1/s1.
What are the key properties of (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one?
(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one has a molecular weight of 370.69 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one is sourced from PubChem (CID 71568130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).