CID 145356574

C23H22BO3 — CID 145356574

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2c1C(=O)c1c-2ccc2ccccc12
InChIInChI=1S/C23H22BO3/c1-22(2,26)23(3,4)27-24-18-11-7-10-16-17-13-12-14-8-5-6-9-15(14)19(17)21(25)20(16)18/h5-13,26H,1-4H3
InChIKeyYFIPUHAENAKDAP-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.86
Rot. Bonds4

About CID 145356574

CID 145356574 (PubChem CID 145356574) has the molecular formula C23H22BO3 and a molecular weight of 357.24 g/mol.

Molecular Properties

Compound NameCID 145356574
PubChem CID145356574
Molecular FormulaC23H22BO3
Molecular Weight357.24 g/mol
Exact Mass357.17
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2c1C(=O)c1c-2ccc2ccccc12
InChIInChI=1S/C23H22BO3/c1-22(2,26)23(3,4)27-24-18-11-7-10-16-17-13-12-14-8-5-6-9-15(14)19(17)21(25)20(16)18/h5-13,26H,1-4H3
InChIKeyYFIPUHAENAKDAP-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 145356574?
The IUPAC name of CID 145356574 (CID 145356574) is not available.
What is the SMILES notation for CID 145356574?
The canonical SMILES for CID 145356574 is CC(C)(O)C(C)(C)O[B]c1cccc2c1C(=O)c1c-2ccc2ccccc12.
What is the InChIKey of CID 145356574?
The InChIKey is YFIPUHAENAKDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BO3/c1-22(2,26)23(3,4)27-24-18-11-7-10-16-17-13-12-14-8-5-6-9-15(14)19(17)21(25)20(16)18/h5-13,26H,1-4H3.
What are the key properties of CID 145356574?
CID 145356574 has a molecular weight of 357.24 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145356574 is sourced from PubChem (CID 145356574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).