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

C16H20BClO3 — CID 167740168

IUPAC[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
SMILESCC1(C)OB(c2ccc(C(=O)C3CC3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C16H20BClO3/c1-15(2)16(3,4)21-17(20-15)11-7-8-12(13(18)9-11)14(19)10-5-6-10/h7-10H,5-6H2,1-4H3
InChIKeyVADUHQLVTOEZSG-UHFFFAOYSA-N
MW306.60 g/mol
LogP3.23
Rot. Bonds3

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

[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone (PubChem CID 167740168) has the molecular formula C16H20BClO3 and a molecular weight of 306.60 g/mol. Its IUPAC name is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
PubChem CID167740168
Molecular FormulaC16H20BClO3
Molecular Weight306.60 g/mol
Exact Mass306.12
IUPAC Name[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
SMILESCC1(C)OB(c2ccc(C(=O)C3CC3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C16H20BClO3/c1-15(2)16(3,4)21-17(20-15)11-7-8-12(13(18)9-11)14(19)10-5-6-10/h7-10H,5-6H2,1-4H3
InChIKeyVADUHQLVTOEZSG-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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
The IUPAC name of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone (CID 167740168) is [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone.
What is the SMILES notation for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
The canonical SMILES for [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone is CC1(C)OB(c2ccc(C(=O)C3CC3)c(Cl)c2)OC1(C)C.
What is the InChIKey of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
The InChIKey is VADUHQLVTOEZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClO3/c1-15(2)16(3,4)21-17(20-15)11-7-8-12(13(18)9-11)14(19)10-5-6-10/h7-10H,5-6H2,1-4H3.
What are the key properties of [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone?
[2-chloro-4-(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 [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone is sourced from PubChem (CID 167740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).