CID 174040340

C22H24BO2 — CID 174040340

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2cc(-c3ccccc3)ccc2c1
InChIInChI=1S/C22H24BO2/c1-21(2,24)22(3,4)25-23-20-13-12-18-14-17(10-11-19(18)15-20)16-8-6-5-7-9-16/h5-15,24H,1-4H3
InChIKeyJESNMCZTZYXATQ-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.32
Rot. Bonds5

About CID 174040340

CID 174040340 (PubChem CID 174040340) has the molecular formula C22H24BO2 and a molecular weight of 331.24 g/mol.

Molecular Properties

Compound NameCID 174040340
PubChem CID174040340
Molecular FormulaC22H24BO2
Molecular Weight331.24 g/mol
Exact Mass331.19
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2cc(-c3ccccc3)ccc2c1
InChIInChI=1S/C22H24BO2/c1-21(2,24)22(3,4)25-23-20-13-12-18-14-17(10-11-19(18)15-20)16-8-6-5-7-9-16/h5-15,24H,1-4H3
InChIKeyJESNMCZTZYXATQ-UHFFFAOYSA-N
XLogP4.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 174040340?
The IUPAC name of CID 174040340 (CID 174040340) is not available.
What is the SMILES notation for CID 174040340?
The canonical SMILES for CID 174040340 is CC(C)(O)C(C)(C)O[B]c1ccc2cc(-c3ccccc3)ccc2c1.
What is the InChIKey of CID 174040340?
The InChIKey is JESNMCZTZYXATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BO2/c1-21(2,24)22(3,4)25-23-20-13-12-18-14-17(10-11-19(18)15-20)16-8-6-5-7-9-16/h5-15,24H,1-4H3.
What are the key properties of CID 174040340?
CID 174040340 has a molecular weight of 331.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040340 is sourced from PubChem (CID 174040340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).