2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H21BCl2O2 — CID 66570718

IUPAC2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(-c2ccccc2B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl
InChIInChI=1S/C19H21BCl2O2/c1-12-10-13(11-16(21)17(12)22)14-8-6-7-9-15(14)20-23-18(2,3)19(4,5)24-20/h6-11H,1-5H3
InChIKeyCIJNWHIHKCEGDO-UHFFFAOYSA-N
MW363.09 g/mol
LogP5.27
Rot. Bonds2

About 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 66570718) has the molecular formula C19H21BCl2O2 and a molecular weight of 363.09 g/mol. Its IUPAC name is 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID66570718
Molecular FormulaC19H21BCl2O2
Molecular Weight363.09 g/mol
Exact Mass362.10
IUPAC Name2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(-c2ccccc2B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl
InChIInChI=1S/C19H21BCl2O2/c1-12-10-13(11-16(21)17(12)22)14-8-6-7-9-15(14)20-23-18(2,3)19(4,5)24-20/h6-11H,1-5H3
InChIKeyCIJNWHIHKCEGDO-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.09
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-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-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 66570718) is 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(-c2ccccc2B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl.
What is the InChIKey of 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CIJNWHIHKCEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BCl2O2/c1-12-10-13(11-16(21)17(12)22)14-8-6-7-9-15(14)20-23-18(2,3)19(4,5)24-20/h6-11H,1-5H3.
What are the key properties of 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 363.09 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 66570718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).