CID 174071306

C24H21BN2O3 — CID 174071306

IUPAC—
SMILES[B]c1ccc2c(c1)ncn2Cc1ccccc1OCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C24H21BN2O3/c25-20-10-11-22-21(13-20)26-16-27(22)14-19-3-1-2-4-23(19)30-15-18-7-5-17(6-8-18)9-12-24(28)29/h1-8,10-11,13,16H,9,12,14-15H2,(H,28,29)
InChIKeyRDBGTUUIHLKZIA-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.47
Rot. Bonds8

About CID 174071306

CID 174071306 (PubChem CID 174071306) has the molecular formula C24H21BN2O3 and a molecular weight of 396.26 g/mol.

Molecular Properties

Compound NameCID 174071306
PubChem CID174071306
Molecular FormulaC24H21BN2O3
Molecular Weight396.26 g/mol
Exact Mass396.16
IUPAC Name—
SMILES[B]c1ccc2c(c1)ncn2Cc1ccccc1OCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C24H21BN2O3/c25-20-10-11-22-21(13-20)26-16-27(22)14-19-3-1-2-4-23(19)30-15-18-7-5-17(6-8-18)9-12-24(28)29/h1-8,10-11,13,16H,9,12,14-15H2,(H,28,29)
InChIKeyRDBGTUUIHLKZIA-UHFFFAOYSA-N
XLogP3.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 174071306?
The IUPAC name of CID 174071306 (CID 174071306) is not available.
What is the SMILES notation for CID 174071306?
The canonical SMILES for CID 174071306 is [B]c1ccc2c(c1)ncn2Cc1ccccc1OCc1ccc(CCC(=O)O)cc1.
What is the InChIKey of CID 174071306?
The InChIKey is RDBGTUUIHLKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BN2O3/c25-20-10-11-22-21(13-20)26-16-27(22)14-19-3-1-2-4-23(19)30-15-18-7-5-17(6-8-18)9-12-24(28)29/h1-8,10-11,13,16H,9,12,14-15H2,(H,28,29).
What are the key properties of CID 174071306?
CID 174071306 has a molecular weight of 396.26 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071306 is sourced from PubChem (CID 174071306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).