3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine

C19H17BrNO3P — CID 44591520

IUPAC3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine
SMILESCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c(OC)n1
InChIInChI=1S/C19H17BrNO3P/c1-23-17-13-16(18(20)19(21-17)24-2)25(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyHPEZMVARRFUNGM-UHFFFAOYSA-N
MW418.23 g/mol
LogP3.50
Rot. Bonds5

About 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine

3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine (PubChem CID 44591520) has the molecular formula C19H17BrNO3P and a molecular weight of 418.23 g/mol. Its IUPAC name is 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine.

Molecular Properties

Compound Name3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine
PubChem CID44591520
Molecular FormulaC19H17BrNO3P
Molecular Weight418.23 g/mol
Exact Mass417.01
IUPAC Name3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine
SMILESCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c(OC)n1
InChIInChI=1S/C19H17BrNO3P/c1-23-17-13-16(18(20)19(21-17)24-2)25(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyHPEZMVARRFUNGM-UHFFFAOYSA-N
XLogP3.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine?
The IUPAC name of 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine (CID 44591520) is 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine.
What is the SMILES notation for 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine?
The canonical SMILES for 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine is COc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Br)c(OC)n1.
What is the InChIKey of 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine?
The InChIKey is HPEZMVARRFUNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrNO3P/c1-23-17-13-16(18(20)19(21-17)24-2)25(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3.
What are the key properties of 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine?
3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine has a molecular weight of 418.23 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-diphenylphosphoryl-2,6-dimethoxypyridine is sourced from PubChem (CID 44591520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).