CID 23573686

C17H16BO2U- — CID 23573686

IUPAC—
SMILES[B]CC(=O)OCC1c2ccccc2-c2ccccc21.[CH3-].[U]
InChIInChI=1S/C16H13BO2.CH3.U/c17-9-16(18)19-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;;/h1-8,15H,9-10H2;1H3;/q;-1;
InChIKeyWIUQKLHHKJZMIW-UHFFFAOYSA-N
MW501.15 g/mol
LogP3.38
Rot. Bonds3

About CID 23573686

CID 23573686 (PubChem CID 23573686) has the molecular formula C17H16BO2U- and a molecular weight of 501.15 g/mol.

Molecular Properties

Compound NameCID 23573686
PubChem CID23573686
Molecular FormulaC17H16BO2U-
Molecular Weight501.15 g/mol
Exact Mass501.18
IUPAC Name—
SMILES[B]CC(=O)OCC1c2ccccc2-c2ccccc21.[CH3-].[U]
InChIInChI=1S/C16H13BO2.CH3.U/c17-9-16(18)19-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;;/h1-8,15H,9-10H2;1H3;/q;-1;
InChIKeyWIUQKLHHKJZMIW-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.15
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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9H-fluoren-9-ylmethyl 2-formyloxyacetate
CID 54320738
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 23573686?
The IUPAC name of CID 23573686 (CID 23573686) is not available.
What is the SMILES notation for CID 23573686?
The canonical SMILES for CID 23573686 is [B]CC(=O)OCC1c2ccccc2-c2ccccc21.[CH3-].[U].
What is the InChIKey of CID 23573686?
The InChIKey is WIUQKLHHKJZMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BO2.CH3.U/c17-9-16(18)19-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;;/h1-8,15H,9-10H2;1H3;/q;-1;.
What are the key properties of CID 23573686?
CID 23573686 has a molecular weight of 501.15 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23573686 is sourced from PubChem (CID 23573686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).