(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C19H20BClO3 — CID 75487306

IUPAC(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3cccc(Cl)c3)cc2)OC1(C)C
InChIInChI=1S/C19H20BClO3/c1-18(2)19(3,4)24-20(23-18)15-10-8-13(9-11-15)17(22)14-6-5-7-16(21)12-14/h5-12H,1-4H3
InChIKeySCANFKNSIFZIQC-UHFFFAOYSA-N
MW342.63 g/mol
LogP3.87
Rot. Bonds3

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

(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 75487306) has the molecular formula C19H20BClO3 and a molecular weight of 342.63 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID75487306
Molecular FormulaC19H20BClO3
Molecular Weight342.63 g/mol
Exact Mass342.12
IUPAC Name(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3cccc(Cl)c3)cc2)OC1(C)C
InChIInChI=1S/C19H20BClO3/c1-18(2)19(3,4)24-20(23-18)15-10-8-13(9-11-15)17(22)14-6-5-7-16(21)12-14/h5-12H,1-4H3
InChIKeySCANFKNSIFZIQC-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.63
LogP ≤ 53.87
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

(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 174049296
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
(3-chlorophenyl)-[4-(1,3-dioxolan-2-yl)phenyl]methanone
CID 24726718
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 75487306) is (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)c3cccc(Cl)c3)cc2)OC1(C)C.
What is the InChIKey of (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is SCANFKNSIFZIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BClO3/c1-18(2)19(3,4)24-20(23-18)15-10-8-13(9-11-15)17(22)14-6-5-7-16(21)12-14/h5-12H,1-4H3.
What are the key properties of (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 342.63 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 75487306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).