CID 57470241

C16H18BO4 — CID 57470241

IUPAC—
SMILESCCOc1ccccc1O[B]Oc1ccccc1OCC
InChIInChI=1S/C16H18BO4/c1-3-18-13-9-5-7-11-15(13)20-17-21-16-12-8-6-10-14(16)19-4-2/h5-12H,3-4H2,1-2H3
InChIKeyGRIKTZGCVHKUKV-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.48
Rot. Bonds8

About CID 57470241

CID 57470241 (PubChem CID 57470241) has the molecular formula C16H18BO4 and a molecular weight of 285.13 g/mol.

Molecular Properties

Compound NameCID 57470241
PubChem CID57470241
Molecular FormulaC16H18BO4
Molecular Weight285.13 g/mol
Exact Mass285.13
IUPAC Name—
SMILESCCOc1ccccc1O[B]Oc1ccccc1OCC
InChIInChI=1S/C16H18BO4/c1-3-18-13-9-5-7-11-15(13)20-17-21-16-12-8-6-10-14(16)19-4-2/h5-12H,3-4H2,1-2H3
InChIKeyGRIKTZGCVHKUKV-UHFFFAOYSA-N
XLogP3.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.48
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 57470241?
The IUPAC name of CID 57470241 (CID 57470241) is not available.
What is the SMILES notation for CID 57470241?
The canonical SMILES for CID 57470241 is CCOc1ccccc1O[B]Oc1ccccc1OCC.
What is the InChIKey of CID 57470241?
The InChIKey is GRIKTZGCVHKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BO4/c1-3-18-13-9-5-7-11-15(13)20-17-21-16-12-8-6-10-14(16)19-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of CID 57470241?
CID 57470241 has a molecular weight of 285.13 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57470241 is sourced from PubChem (CID 57470241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).