CID 88564513

C18H19BCl2O3 — CID 88564513

IUPAC—
SMILES[B]c1cc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
InChIInChI=1S/C18H19BCl2O3/c1-22-18(11-2-3-15(20)14(19)6-11)17(23-24-18)12-4-10-5-13(17)9-16(21,7-10)8-12/h2-3,6,10,12-13H,4-5,7-9H2,1H3
InChIKeyLUSYLPMYXKIPMP-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.45
Rot. Bonds2

About CID 88564513

CID 88564513 (PubChem CID 88564513) has the molecular formula C18H19BCl2O3 and a molecular weight of 365.07 g/mol.

Molecular Properties

Compound NameCID 88564513
PubChem CID88564513
Molecular FormulaC18H19BCl2O3
Molecular Weight365.07 g/mol
Exact Mass364.08
IUPAC Name—
SMILES[B]c1cc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
InChIInChI=1S/C18H19BCl2O3/c1-22-18(11-2-3-15(20)14(19)6-11)17(23-24-18)12-4-10-5-13(17)9-16(21,7-10)8-12/h2-3,6,10,12-13H,4-5,7-9H2,1H3
InChIKeyLUSYLPMYXKIPMP-UHFFFAOYSA-N
XLogP3.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88564513?
The IUPAC name of CID 88564513 (CID 88564513) is not available.
What is the SMILES notation for CID 88564513?
The canonical SMILES for CID 88564513 is [B]c1cc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl.
What is the InChIKey of CID 88564513?
The InChIKey is LUSYLPMYXKIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BCl2O3/c1-22-18(11-2-3-15(20)14(19)6-11)17(23-24-18)12-4-10-5-13(17)9-16(21,7-10)8-12/h2-3,6,10,12-13H,4-5,7-9H2,1H3.
What are the key properties of CID 88564513?
CID 88564513 has a molecular weight of 365.07 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88564513 is sourced from PubChem (CID 88564513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).