2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

C17H24BClO4 — CID 53441627

IUPAC2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(C3(CCCCl)OCCO3)cc2)OC1
InChIInChI=1S/C17H24BClO4/c1-16(2)12-22-18(23-13-16)15-6-4-14(5-7-15)17(8-3-9-19)20-10-11-21-17/h4-7H,3,8-13H2,1-2H3
InChIKeyZWAVQAAFCBNNMN-UHFFFAOYSA-N
MW338.64 g/mol
LogP2.67
Rot. Bonds5

About 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 53441627) has the molecular formula C17H24BClO4 and a molecular weight of 338.64 g/mol. Its IUPAC name is 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID53441627
Molecular FormulaC17H24BClO4
Molecular Weight338.64 g/mol
Exact Mass338.15
IUPAC Name2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(C3(CCCCl)OCCO3)cc2)OC1
InChIInChI=1S/C17H24BClO4/c1-16(2)12-22-18(23-13-16)15-6-4-14(5-7-15)17(8-3-9-19)20-10-11-21-17/h4-7H,3,8-13H2,1-2H3
InChIKeyZWAVQAAFCBNNMN-UHFFFAOYSA-N
XLogP2.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane (CID 53441627) is 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(c2ccc(C3(CCCCl)OCCO3)cc2)OC1.
What is the InChIKey of 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is ZWAVQAAFCBNNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClO4/c1-16(2)12-22-18(23-13-16)15-6-4-14(5-7-15)17(8-3-9-19)20-10-11-21-17/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 338.64 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 53441627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).