3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol

C18H28Cl2O4Si — CID 66846664

IUPAC3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol
SMILESCC(CO)CO[Si]1(CCc2ccc(CCl)c(CCl)c2)OCC(C)CO1
InChIInChI=1S/C18H28Cl2O4Si/c1-14(10-21)11-22-25(23-12-15(2)13-24-25)6-5-16-3-4-17(8-19)18(7-16)9-20/h3-4,7,14-15,21H,5-6,8-13H2,1-2H3
InChIKeyBHBYZXWZNFABDF-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.97
Rot. Bonds9

About 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol

3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol (PubChem CID 66846664) has the molecular formula C18H28Cl2O4Si and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol
PubChem CID66846664
Molecular FormulaC18H28Cl2O4Si
Molecular Weight407.41 g/mol
Exact Mass406.11
IUPAC Name3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol
SMILESCC(CO)CO[Si]1(CCc2ccc(CCl)c(CCl)c2)OCC(C)CO1
InChIInChI=1S/C18H28Cl2O4Si/c1-14(10-21)11-22-25(23-12-15(2)13-24-25)6-5-16-3-4-17(8-19)18(7-16)9-20/h3-4,7,14-15,21H,5-6,8-13H2,1-2H3
InChIKeyBHBYZXWZNFABDF-UHFFFAOYSA-N
XLogP3.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
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 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol (CID 66846664) is 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol is CC(CO)CO[Si]1(CCc2ccc(CCl)c(CCl)c2)OCC(C)CO1.
What is the InChIKey of 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
The InChIKey is BHBYZXWZNFABDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2O4Si/c1-14(10-21)11-22-25(23-12-15(2)13-24-25)6-5-16-3-4-17(8-19)18(7-16)9-20/h3-4,7,14-15,21H,5-6,8-13H2,1-2H3.
What are the key properties of 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol?
3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol has a molecular weight of 407.41 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[3,4-bis(chloromethyl)phenyl]ethyl]-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropan-1-ol is sourced from PubChem (CID 66846664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).