5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole

C13H15BrNO4P — CID 101424669

IUPAC5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole
SMILESCCOP(=O)(OCC)c1ncoc1-c1ccc(Br)cc1
InChIInChI=1S/C13H15BrNO4P/c1-3-18-20(16,19-4-2)13-12(17-9-15-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyZNKUMPOLRCKDSI-UHFFFAOYSA-N
MW360.14 g/mol
LogP4.00
Rot. Bonds6

About 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole

5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole (PubChem CID 101424669) has the molecular formula C13H15BrNO4P and a molecular weight of 360.14 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole
PubChem CID101424669
Molecular FormulaC13H15BrNO4P
Molecular Weight360.14 g/mol
Exact Mass358.99
IUPAC Name5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole
SMILESCCOP(=O)(OCC)c1ncoc1-c1ccc(Br)cc1
InChIInChI=1S/C13H15BrNO4P/c1-3-18-20(16,19-4-2)13-12(17-9-15-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyZNKUMPOLRCKDSI-UHFFFAOYSA-N
XLogP4.00
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole?
The IUPAC name of 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole (CID 101424669) is 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole.
What is the SMILES notation for 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole?
The canonical SMILES for 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole is CCOP(=O)(OCC)c1ncoc1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole?
The InChIKey is ZNKUMPOLRCKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrNO4P/c1-3-18-20(16,19-4-2)13-12(17-9-15-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole?
5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole has a molecular weight of 360.14 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole is sourced from PubChem (CID 101424669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).