benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane

C25H30BrO2P — CID 134977304

IUPACbenzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane
SMILESCCOC(CP(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C25H30BrO2P/c1-3-27-25(28-4-2)21-29(26,23-16-10-6-11-17-23,24-18-12-7-13-19-24)20-22-14-8-5-9-15-22/h5-19,25H,3-4,20-21H2,1-2H3
InChIKeyFSFIKIBZJULIBV-UHFFFAOYSA-N
MW473.39 g/mol
LogP6.10
Rot. Bonds10

About benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane

benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane (PubChem CID 134977304) has the molecular formula C25H30BrO2P and a molecular weight of 473.39 g/mol. Its IUPAC name is benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane.

Molecular Properties

Compound Namebenzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane
PubChem CID134977304
Molecular FormulaC25H30BrO2P
Molecular Weight473.39 g/mol
Exact Mass472.12
IUPAC Namebenzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane
SMILESCCOC(CP(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C25H30BrO2P/c1-3-27-25(28-4-2)21-29(26,23-16-10-6-11-17-23,24-18-12-7-13-19-24)20-22-14-8-5-9-15-22/h5-19,25H,3-4,20-21H2,1-2H3
InChIKeyFSFIKIBZJULIBV-UHFFFAOYSA-N
XLogP6.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane?
The IUPAC name of benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane (CID 134977304) is benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane.
What is the SMILES notation for benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane?
The canonical SMILES for benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane is CCOC(CP(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane?
The InChIKey is FSFIKIBZJULIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrO2P/c1-3-27-25(28-4-2)21-29(26,23-16-10-6-11-17-23,24-18-12-7-13-19-24)20-22-14-8-5-9-15-22/h5-19,25H,3-4,20-21H2,1-2H3.
What are the key properties of benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane?
benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane has a molecular weight of 473.39 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bromo-(2,2-diethoxyethyl)-diphenyl-λ5-phosphane is sourced from PubChem (CID 134977304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).