CID 68632303

C16H16BCl2O4 — CID 68632303

IUPAC—
SMILESCCOc1cc(Cl)ccc1O[B]Oc1ccc(Cl)cc1OCC
InChIInChI=1S/C16H16BCl2O4/c1-3-20-15-9-11(18)5-7-13(15)22-17-23-14-8-6-12(19)10-16(14)21-4-2/h5-10H,3-4H2,1-2H3
InChIKeyQGGAELQGXGJIQL-UHFFFAOYSA-N
MW354.02 g/mol
LogP4.78
Rot. Bonds8

About CID 68632303

CID 68632303 (PubChem CID 68632303) has the molecular formula C16H16BCl2O4 and a molecular weight of 354.02 g/mol.

Molecular Properties

Compound NameCID 68632303
PubChem CID68632303
Molecular FormulaC16H16BCl2O4
Molecular Weight354.02 g/mol
Exact Mass353.05
IUPAC Name—
SMILESCCOc1cc(Cl)ccc1O[B]Oc1ccc(Cl)cc1OCC
InChIInChI=1S/C16H16BCl2O4/c1-3-20-15-9-11(18)5-7-13(15)22-17-23-14-8-6-12(19)10-16(14)21-4-2/h5-10H,3-4H2,1-2H3
InChIKeyQGGAELQGXGJIQL-UHFFFAOYSA-N
XLogP4.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 54.78
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 CID 68632303?
The IUPAC name of CID 68632303 (CID 68632303) is not available.
What is the SMILES notation for CID 68632303?
The canonical SMILES for CID 68632303 is CCOc1cc(Cl)ccc1O[B]Oc1ccc(Cl)cc1OCC.
What is the InChIKey of CID 68632303?
The InChIKey is QGGAELQGXGJIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BCl2O4/c1-3-20-15-9-11(18)5-7-13(15)22-17-23-14-8-6-12(19)10-16(14)21-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of CID 68632303?
CID 68632303 has a molecular weight of 354.02 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68632303 is sourced from PubChem (CID 68632303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).