CID 172934747

C20H23BFNO3 — CID 172934747

IUPAC—
SMILES[B][C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](F)/C=N/OC
InChIInChI=1S/C20H23BFNO3/c1-24-23-12-19(22)20(26-14-17-10-6-3-7-11-17)18(21)15-25-13-16-8-4-2-5-9-16/h2-12,18-20H,13-15H2,1H3/b23-12+/t18-,19+,20+/m0/s1
InChIKeyNVMGIMJPRCAJCA-FEFLBEBXSA-N
MW355.22 g/mol
LogP3.72
Rot. Bonds11

About CID 172934747

CID 172934747 (PubChem CID 172934747) has the molecular formula C20H23BFNO3 and a molecular weight of 355.22 g/mol.

Molecular Properties

Compound NameCID 172934747
PubChem CID172934747
Molecular FormulaC20H23BFNO3
Molecular Weight355.22 g/mol
Exact Mass355.18
IUPAC Name—
SMILES[B][C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](F)/C=N/OC
InChIInChI=1S/C20H23BFNO3/c1-24-23-12-19(22)20(26-14-17-10-6-3-7-11-17)18(21)15-25-13-16-8-4-2-5-9-16/h2-12,18-20H,13-15H2,1H3/b23-12+/t18-,19+,20+/m0/s1
InChIKeyNVMGIMJPRCAJCA-FEFLBEBXSA-N
XLogP3.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172934747?
The IUPAC name of CID 172934747 (CID 172934747) is not available.
What is the SMILES notation for CID 172934747?
The canonical SMILES for CID 172934747 is [B][C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](F)/C=N/OC.
What is the InChIKey of CID 172934747?
The InChIKey is NVMGIMJPRCAJCA-FEFLBEBXSA-N. The full InChI is InChI=1S/C20H23BFNO3/c1-24-23-12-19(22)20(26-14-17-10-6-3-7-11-17)18(21)15-25-13-16-8-4-2-5-9-16/h2-12,18-20H,13-15H2,1H3/b23-12+/t18-,19+,20+/m0/s1.
What are the key properties of CID 172934747?
CID 172934747 has a molecular weight of 355.22 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172934747 is sourced from PubChem (CID 172934747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).