methyl 3-diphenylphosphoryl-3-phenylpropanoate

C22H21O3P — CID 139256756

IUPACmethyl 3-diphenylphosphoryl-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O3P/c1-25-22(23)17-21(18-11-5-2-6-12-18)26(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3
InChIKeyIKEQHOVLQHIUCI-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.30
Rot. Bonds6

About methyl 3-diphenylphosphoryl-3-phenylpropanoate

methyl 3-diphenylphosphoryl-3-phenylpropanoate (PubChem CID 139256756) has the molecular formula C22H21O3P and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 3-diphenylphosphoryl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-diphenylphosphoryl-3-phenylpropanoate
PubChem CID139256756
Molecular FormulaC22H21O3P
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Namemethyl 3-diphenylphosphoryl-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O3P/c1-25-22(23)17-21(18-11-5-2-6-12-18)26(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3
InChIKeyIKEQHOVLQHIUCI-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
(3R)-3-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 135057690
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
CID 102126305
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
methyl 3-diphenylphosphoryloxy-4-methylpentanoate
CID 135065538
4-diphenylphosphorylpentan-2-one
CID 13202508
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl (2R)-2-diphenylphosphoryl-2-hydroxyacetate
CID 819526
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102

Frequently Asked Questions

What is the IUPAC name of methyl 3-diphenylphosphoryl-3-phenylpropanoate?
The IUPAC name of methyl 3-diphenylphosphoryl-3-phenylpropanoate (CID 139256756) is methyl 3-diphenylphosphoryl-3-phenylpropanoate.
What is the SMILES notation for methyl 3-diphenylphosphoryl-3-phenylpropanoate?
The canonical SMILES for methyl 3-diphenylphosphoryl-3-phenylpropanoate is COC(=O)CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-diphenylphosphoryl-3-phenylpropanoate?
The InChIKey is IKEQHOVLQHIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O3P/c1-25-22(23)17-21(18-11-5-2-6-12-18)26(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3.
What are the key properties of methyl 3-diphenylphosphoryl-3-phenylpropanoate?
methyl 3-diphenylphosphoryl-3-phenylpropanoate has a molecular weight of 364.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diphenylphosphoryl-3-phenylpropanoate is sourced from PubChem (CID 139256756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).