methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate

C27H24BrO2P — CID 164679245

IUPACmethyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate
SMILESCOC(=O)c1ccccc1P(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24BrO2P/c1-30-27(29)25-19-11-12-20-26(25)31(28,23-15-7-3-8-16-23,24-17-9-4-10-18-24)21-22-13-5-2-6-14-22/h2-20H,21H2,1H3
InChIKeyJPDXAWQCJWECQG-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.81
Rot. Bonds6

About methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate

methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate (PubChem CID 164679245) has the molecular formula C27H24BrO2P and a molecular weight of 491.37 g/mol. Its IUPAC name is methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate
PubChem CID164679245
Molecular FormulaC27H24BrO2P
Molecular Weight491.37 g/mol
Exact Mass490.07
IUPAC Namemethyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate
SMILESCOC(=O)c1ccccc1P(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24BrO2P/c1-30-27(29)25-19-11-12-20-26(25)31(28,23-15-7-3-8-16-23,24-17-9-4-10-18-24)21-22-13-5-2-6-14-22/h2-20H,21H2,1H3
InChIKeyJPDXAWQCJWECQG-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate
CID 139792660
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-phenylethyl)benzoate
CID 59701000
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate?
The IUPAC name of methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate (CID 164679245) is methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate.
What is the SMILES notation for methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate?
The canonical SMILES for methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate is COC(=O)c1ccccc1P(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate?
The InChIKey is JPDXAWQCJWECQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrO2P/c1-30-27(29)25-19-11-12-20-26(25)31(28,23-15-7-3-8-16-23,24-17-9-4-10-18-24)21-22-13-5-2-6-14-22/h2-20H,21H2,1H3.
What are the key properties of methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate?
methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate has a molecular weight of 491.37 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzyl-bromo-diphenyl-λ5-phosphanyl)benzoate is sourced from PubChem (CID 164679245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).