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

C13H18BClO3 — CID 22169594

IUPAC2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(15)6-7-11(10)16-5/h6-8H,1-5H3
InChIKeyDYCAJFGGKYQESZ-UHFFFAOYSA-N
MW268.55 g/mol
LogP2.65
Rot. Bonds2

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

2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 22169594) has the molecular formula C13H18BClO3 and a molecular weight of 268.55 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID22169594
Molecular FormulaC13H18BClO3
Molecular Weight268.55 g/mol
Exact Mass268.10
IUPAC Name2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(15)6-7-11(10)16-5/h6-8H,1-5H3
InChIKeyDYCAJFGGKYQESZ-UHFFFAOYSA-N
XLogP2.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 22169594) is 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DYCAJFGGKYQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(15)6-7-11(10)16-5/h6-8H,1-5H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 268.55 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 22169594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).