CID 22048166

C19H17BrClO2Si — CID 22048166

IUPAC—
SMILESCOc1ccc(-c2c(O[Si](C)C)c(Br)cc3cccc(Cl)c23)cc1
InChIInChI=1S/C19H17BrClO2Si/c1-22-14-9-7-12(8-10-14)18-17-13(5-4-6-16(17)21)11-15(20)19(18)23-24(2)3/h4-11H,1-3H3
InChIKeyMNDZMFOXESJJJM-UHFFFAOYSA-N
MW420.79 g/mol
LogP6.56
Rot. Bonds4

About CID 22048166

CID 22048166 (PubChem CID 22048166) has the molecular formula C19H17BrClO2Si and a molecular weight of 420.79 g/mol.

Molecular Properties

Compound NameCID 22048166
PubChem CID22048166
Molecular FormulaC19H17BrClO2Si
Molecular Weight420.79 g/mol
Exact Mass418.99
IUPAC Name—
SMILESCOc1ccc(-c2c(O[Si](C)C)c(Br)cc3cccc(Cl)c23)cc1
InChIInChI=1S/C19H17BrClO2Si/c1-22-14-9-7-12(8-10-14)18-17-13(5-4-6-16(17)21)11-15(20)19(18)23-24(2)3/h4-11H,1-3H3
InChIKeyMNDZMFOXESJJJM-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.79
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 CID 22048166?
The IUPAC name of CID 22048166 (CID 22048166) is not available.
What is the SMILES notation for CID 22048166?
The canonical SMILES for CID 22048166 is COc1ccc(-c2c(O[Si](C)C)c(Br)cc3cccc(Cl)c23)cc1.
What is the InChIKey of CID 22048166?
The InChIKey is MNDZMFOXESJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClO2Si/c1-22-14-9-7-12(8-10-14)18-17-13(5-4-6-16(17)21)11-15(20)19(18)23-24(2)3/h4-11H,1-3H3.
What are the key properties of CID 22048166?
CID 22048166 has a molecular weight of 420.79 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22048166 is sourced from PubChem (CID 22048166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).