CID 90396047

C25H23BNO3 — CID 90396047

IUPAC—
SMILESO=C[B]N1C(=O)[C@H](OCc2ccccc2)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H23BNO3/c28-18-26-27-23(16-24(25(27)29)30-17-20-7-3-1-4-8-20)15-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,18,23-24H,15-17H2/t23-,24-/m1/s1
InChIKeyIRTAVKQNAWQHQR-DNQXCXABSA-N
MW396.28 g/mol
LogP3.89
Rot. Bonds8

About CID 90396047

CID 90396047 (PubChem CID 90396047) has the molecular formula C25H23BNO3 and a molecular weight of 396.28 g/mol.

Molecular Properties

Compound NameCID 90396047
PubChem CID90396047
Molecular FormulaC25H23BNO3
Molecular Weight396.28 g/mol
Exact Mass396.18
IUPAC Name—
SMILESO=C[B]N1C(=O)[C@H](OCc2ccccc2)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H23BNO3/c28-18-26-27-23(16-24(25(27)29)30-17-20-7-3-1-4-8-20)15-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,18,23-24H,15-17H2/t23-,24-/m1/s1
InChIKeyIRTAVKQNAWQHQR-DNQXCXABSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90396047?
The IUPAC name of CID 90396047 (CID 90396047) is not available.
What is the SMILES notation for CID 90396047?
The canonical SMILES for CID 90396047 is O=C[B]N1C(=O)[C@H](OCc2ccccc2)C[C@H]1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 90396047?
The InChIKey is IRTAVKQNAWQHQR-DNQXCXABSA-N. The full InChI is InChI=1S/C25H23BNO3/c28-18-26-27-23(16-24(25(27)29)30-17-20-7-3-1-4-8-20)15-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,18,23-24H,15-17H2/t23-,24-/m1/s1.
What are the key properties of CID 90396047?
CID 90396047 has a molecular weight of 396.28 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90396047 is sourced from PubChem (CID 90396047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).