CID 57341193

C21H24BNO3P — CID 57341193

IUPAC—
SMILESCOC(=O)N1CCCCC=C1P(c1ccccc1)c1ccccc1OC.[B]
InChIInChI=1S/C21H24NO3P.B/c1-24-18-13-8-9-14-19(18)26(17-11-5-3-6-12-17)20-15-7-4-10-16-22(20)21(23)25-2;/h3,5-6,8-9,11-15H,4,7,10,16H2,1-2H3;
InChIKeyUKWMBQXPPIKUND-UHFFFAOYSA-N
MW380.21 g/mol
LogP3.84
Rot. Bonds4

About CID 57341193

CID 57341193 (PubChem CID 57341193) has the molecular formula C21H24BNO3P and a molecular weight of 380.21 g/mol.

Molecular Properties

Compound NameCID 57341193
PubChem CID57341193
Molecular FormulaC21H24BNO3P
Molecular Weight380.21 g/mol
Exact Mass380.16
IUPAC Name—
SMILESCOC(=O)N1CCCCC=C1P(c1ccccc1)c1ccccc1OC.[B]
InChIInChI=1S/C21H24NO3P.B/c1-24-18-13-8-9-14-19(18)26(17-11-5-3-6-12-17)20-15-7-4-10-16-22(20)21(23)25-2;/h3,5-6,8-9,11-15H,4,7,10,16H2,1-2H3;
InChIKeyUKWMBQXPPIKUND-UHFFFAOYSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57341193?
The IUPAC name of CID 57341193 (CID 57341193) is not available.
What is the SMILES notation for CID 57341193?
The canonical SMILES for CID 57341193 is COC(=O)N1CCCCC=C1P(c1ccccc1)c1ccccc1OC.[B].
What is the InChIKey of CID 57341193?
The InChIKey is UKWMBQXPPIKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO3P.B/c1-24-18-13-8-9-14-19(18)26(17-11-5-3-6-12-17)20-15-7-4-10-16-22(20)21(23)25-2;/h3,5-6,8-9,11-15H,4,7,10,16H2,1-2H3;.
What are the key properties of CID 57341193?
CID 57341193 has a molecular weight of 380.21 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57341193 is sourced from PubChem (CID 57341193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).