CID 174062472

C22H24BO5 — CID 174062472

IUPAC—
SMILESCC1(CC(C(=O)O[B]O)c2ccccc2)CC1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24BO5/c1-21(13-18(19(24)28-23-26)17-11-7-4-8-12-17)15-22(21,2)20(25)27-14-16-9-5-3-6-10-16/h3-12,18,26H,13-15H2,1-2H3
InChIKeyAJSVKGLZHOCSOW-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.39
Rot. Bonds8

About CID 174062472

CID 174062472 (PubChem CID 174062472) has the molecular formula C22H24BO5 and a molecular weight of 379.24 g/mol.

Molecular Properties

Compound NameCID 174062472
PubChem CID174062472
Molecular FormulaC22H24BO5
Molecular Weight379.24 g/mol
Exact Mass379.17
IUPAC Name—
SMILESCC1(CC(C(=O)O[B]O)c2ccccc2)CC1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24BO5/c1-21(13-18(19(24)28-23-26)17-11-7-4-8-12-17)15-22(21,2)20(25)27-14-16-9-5-3-6-10-16/h3-12,18,26H,13-15H2,1-2H3
InChIKeyAJSVKGLZHOCSOW-UHFFFAOYSA-N
XLogP3.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174062472?
The IUPAC name of CID 174062472 (CID 174062472) is not available.
What is the SMILES notation for CID 174062472?
The canonical SMILES for CID 174062472 is CC1(CC(C(=O)O[B]O)c2ccccc2)CC1(C)C(=O)OCc1ccccc1.
What is the InChIKey of CID 174062472?
The InChIKey is AJSVKGLZHOCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BO5/c1-21(13-18(19(24)28-23-26)17-11-7-4-8-12-17)15-22(21,2)20(25)27-14-16-9-5-3-6-10-16/h3-12,18,26H,13-15H2,1-2H3.
What are the key properties of CID 174062472?
CID 174062472 has a molecular weight of 379.24 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062472 is sourced from PubChem (CID 174062472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).