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

C13H17BCl2O3 — CID 53429048

IUPAC2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C13H17BCl2O3/c1-12(2)13(3,4)19-14(18-12)8-6-9(15)11(17-5)10(16)7-8/h6-7H,1-5H3
InChIKeySOSFOBFYDOBNDJ-UHFFFAOYSA-N
MW302.99 g/mol
LogP3.30
Rot. Bonds2

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

2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 53429048) has the molecular formula C13H17BCl2O3 and a molecular weight of 302.99 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID53429048
Molecular FormulaC13H17BCl2O3
Molecular Weight302.99 g/mol
Exact Mass302.06
IUPAC Name2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C13H17BCl2O3/c1-12(2)13(3,4)19-14(18-12)8-6-9(15)11(17-5)10(16)7-8/h6-7H,1-5H3
InChIKeySOSFOBFYDOBNDJ-UHFFFAOYSA-N
XLogP3.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.99
LogP ≤ 53.30
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-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 53429048) is 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SOSFOBFYDOBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BCl2O3/c1-12(2)13(3,4)19-14(18-12)8-6-9(15)11(17-5)10(16)7-8/h6-7H,1-5H3.
What are the key properties of 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.99 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 53429048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).