benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

C19H20BClO4 — CID 57361678

IUPACbenzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCC1(C)COB(c2cc(Cl)ccc2C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C19H20BClO4/c1-19(2)12-24-20(25-13-19)17-10-15(21)8-9-16(17)18(22)23-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
InChIKeyFKYXDODCLSCDCI-UHFFFAOYSA-N
MW358.63 g/mol
LogP3.47
Rot. Bonds4

About benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate (PubChem CID 57361678) has the molecular formula C19H20BClO4 and a molecular weight of 358.63 g/mol. Its IUPAC name is benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
PubChem CID57361678
Molecular FormulaC19H20BClO4
Molecular Weight358.63 g/mol
Exact Mass358.11
IUPAC Namebenzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCC1(C)COB(c2cc(Cl)ccc2C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C19H20BClO4/c1-19(2)12-24-20(25-13-19)17-10-15(21)8-9-16(17)18(22)23-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
InChIKeyFKYXDODCLSCDCI-UHFFFAOYSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.63
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The IUPAC name of benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate (CID 57361678) is benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate.
What is the SMILES notation for benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The canonical SMILES for benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate is CC1(C)COB(c2cc(Cl)ccc2C(=O)OCc2ccccc2)OC1.
What is the InChIKey of benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
The InChIKey is FKYXDODCLSCDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BClO4/c1-19(2)12-24-20(25-13-19)17-10-15(21)8-9-16(17)18(22)23-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3.
What are the key properties of benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate?
benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate has a molecular weight of 358.63 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate is sourced from PubChem (CID 57361678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).