2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BClO3 — CID 123458365

IUPAC2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(Cl)c(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BClO3/c1-9-7-10(12(17-6)8-11(9)16)15-18-13(2,3)14(4,5)19-15/h7-8H,1-6H3
InChIKeyCRZFYUIITYZVLR-UHFFFAOYSA-N
MW282.58 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123458365) has the molecular formula C14H20BClO3 and a molecular weight of 282.58 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123458365
Molecular FormulaC14H20BClO3
Molecular Weight282.58 g/mol
Exact Mass282.12
IUPAC Name2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(Cl)c(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BClO3/c1-9-7-10(12(17-6)8-11(9)16)15-18-13(2,3)14(4,5)19-15/h7-8H,1-6H3
InChIKeyCRZFYUIITYZVLR-UHFFFAOYSA-N
XLogP2.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.58
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123458365) is 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(Cl)c(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CRZFYUIITYZVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClO3/c1-9-7-10(12(17-6)8-11(9)16)15-18-13(2,3)14(4,5)19-15/h7-8H,1-6H3.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 282.58 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123458365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).