CID 174062437

C21H21BNO3 — CID 174062437

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2ccc3c4cnccc4oc3c2c1
InChIInChI=1S/C21H21BNO3/c1-20(2,24)21(3,4)26-22-14-7-5-13-6-8-15-17-12-23-10-9-18(17)25-19(15)16(13)11-14/h5-12,24H,1-4H3
InChIKeyWIXIVKAVIDVECG-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.94
Rot. Bonds4

About CID 174062437

CID 174062437 (PubChem CID 174062437) has the molecular formula C21H21BNO3 and a molecular weight of 346.22 g/mol.

Molecular Properties

Compound NameCID 174062437
PubChem CID174062437
Molecular FormulaC21H21BNO3
Molecular Weight346.22 g/mol
Exact Mass346.16
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2ccc3c4cnccc4oc3c2c1
InChIInChI=1S/C21H21BNO3/c1-20(2,24)21(3,4)26-22-14-7-5-13-6-8-15-17-12-23-10-9-18(17)25-19(15)16(13)11-14/h5-12,24H,1-4H3
InChIKeyWIXIVKAVIDVECG-UHFFFAOYSA-N
XLogP3.94
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
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 174062437?
The IUPAC name of CID 174062437 (CID 174062437) is not available.
What is the SMILES notation for CID 174062437?
The canonical SMILES for CID 174062437 is CC(C)(O)C(C)(C)O[B]c1ccc2ccc3c4cnccc4oc3c2c1.
What is the InChIKey of CID 174062437?
The InChIKey is WIXIVKAVIDVECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BNO3/c1-20(2,24)21(3,4)26-22-14-7-5-13-6-8-15-17-12-23-10-9-18(17)25-19(15)16(13)11-14/h5-12,24H,1-4H3.
What are the key properties of CID 174062437?
CID 174062437 has a molecular weight of 346.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062437 is sourced from PubChem (CID 174062437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).