CID 88582526

C21H30BNO2 — CID 88582526

IUPAC—
SMILES[B]c1ccc2c(c1)OCC21CCN(CC(C)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H30BNO2/c1-15(18(24)12-20(2,3)4)13-23-9-7-21(8-10-23)14-25-19-11-16(22)5-6-17(19)21/h5-6,11,15H,7-10,12-14H2,1-4H3
InChIKeyIIRKMVOVBHXJAV-UHFFFAOYSA-N
MW339.29 g/mol
LogP2.85
Rot. Bonds4

About CID 88582526

CID 88582526 (PubChem CID 88582526) has the molecular formula C21H30BNO2 and a molecular weight of 339.29 g/mol.

Molecular Properties

Compound NameCID 88582526
PubChem CID88582526
Molecular FormulaC21H30BNO2
Molecular Weight339.29 g/mol
Exact Mass339.24
IUPAC Name—
SMILES[B]c1ccc2c(c1)OCC21CCN(CC(C)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H30BNO2/c1-15(18(24)12-20(2,3)4)13-23-9-7-21(8-10-23)14-25-19-11-16(22)5-6-17(19)21/h5-6,11,15H,7-10,12-14H2,1-4H3
InChIKeyIIRKMVOVBHXJAV-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 88582526?
The IUPAC name of CID 88582526 (CID 88582526) is not available.
What is the SMILES notation for CID 88582526?
The canonical SMILES for CID 88582526 is [B]c1ccc2c(c1)OCC21CCN(CC(C)C(=O)CC(C)(C)C)CC1.
What is the InChIKey of CID 88582526?
The InChIKey is IIRKMVOVBHXJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO2/c1-15(18(24)12-20(2,3)4)13-23-9-7-21(8-10-23)14-25-19-11-16(22)5-6-17(19)21/h5-6,11,15H,7-10,12-14H2,1-4H3.
What are the key properties of CID 88582526?
CID 88582526 has a molecular weight of 339.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582526 is sourced from PubChem (CID 88582526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).