CID 172605119

C21H26BClO3 — CID 172605119

IUPAC—
SMILESC=C.CC(C)(O)C(C)(C)O.[B]c1cc(C(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C13H8BClO.C6H14O2.C2H4/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9;1-5(2,7)6(3,4)8;1-2/h1-8H;7-8H,1-4H3;1-2H2
InChIKeyPETMAAJWASPXOZ-UHFFFAOYSA-N
MW372.70 g/mol
LogP3.70
Rot. Bonds3

About CID 172605119

CID 172605119 (PubChem CID 172605119) has the molecular formula C21H26BClO3 and a molecular weight of 372.70 g/mol.

Molecular Properties

Compound NameCID 172605119
PubChem CID172605119
Molecular FormulaC21H26BClO3
Molecular Weight372.70 g/mol
Exact Mass372.17
IUPAC Name—
SMILESC=C.CC(C)(O)C(C)(C)O.[B]c1cc(C(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C13H8BClO.C6H14O2.C2H4/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9;1-5(2,7)6(3,4)8;1-2/h1-8H;7-8H,1-4H3;1-2H2
InChIKeyPETMAAJWASPXOZ-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172605119?
The IUPAC name of CID 172605119 (CID 172605119) is not available.
What is the SMILES notation for CID 172605119?
The canonical SMILES for CID 172605119 is C=C.CC(C)(O)C(C)(C)O.[B]c1cc(C(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of CID 172605119?
The InChIKey is PETMAAJWASPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BClO.C6H14O2.C2H4/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9;1-5(2,7)6(3,4)8;1-2/h1-8H;7-8H,1-4H3;1-2H2.
What are the key properties of CID 172605119?
CID 172605119 has a molecular weight of 372.70 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172605119 is sourced from PubChem (CID 172605119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).