[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone

C16H20BClO3 — CID 75487024

IUPAC[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
SMILESCC1(C)OB(c2cc(C(=O)C3CC3)ccc2Cl)OC1(C)C
InChIInChI=1S/C16H20BClO3/c1-15(2)16(3,4)21-17(20-15)12-9-11(7-8-13(12)18)14(19)10-5-6-10/h7-10H,5-6H2,1-4H3
InChIKeySBLSOEXTADGYPI-UHFFFAOYSA-N
MW306.60 g/mol
LogP3.23
Rot. Bonds3

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

[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone (PubChem CID 75487024) has the molecular formula C16H20BClO3 and a molecular weight of 306.60 g/mol. Its IUPAC name is [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
PubChem CID75487024
Molecular FormulaC16H20BClO3
Molecular Weight306.60 g/mol
Exact Mass306.12
IUPAC Name[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
SMILESCC1(C)OB(c2cc(C(=O)C3CC3)ccc2Cl)OC1(C)C
InChIInChI=1S/C16H20BClO3/c1-15(2)16(3,4)21-17(20-15)12-9-11(7-8-13(12)18)14(19)10-5-6-10/h7-10H,5-6H2,1-4H3
InChIKeySBLSOEXTADGYPI-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.60
LogP ≤ 53.23
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-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 139030359
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 167740168
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731373
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310
cycloheptyl-(3,4-dichlorophenyl)methanone
CID 63490974

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
The IUPAC name of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone (CID 75487024) is [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone.
What is the SMILES notation for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
The canonical SMILES for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone is CC1(C)OB(c2cc(C(=O)C3CC3)ccc2Cl)OC1(C)C.
What is the InChIKey of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
The InChIKey is SBLSOEXTADGYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClO3/c1-15(2)16(3,4)21-17(20-15)12-9-11(7-8-13(12)18)14(19)10-5-6-10/h7-10H,5-6H2,1-4H3.
What are the key properties of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone has a molecular weight of 306.60 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone is sourced from PubChem (CID 75487024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).