benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate

C28H25O2P — CID 101153060

IUPACbenzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate
SMILESO=C(C[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H25O2P/c29-28(30-22-23-13-5-1-6-14-23)21-27(24-15-7-2-8-16-24)31(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2/t27-/m0/s1
InChIKeyHEFITFDLJDJMPM-MHZLTWQESA-N
MW424.48 g/mol
LogP5.99
Rot. Bonds8

About benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate

benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate (PubChem CID 101153060) has the molecular formula C28H25O2P and a molecular weight of 424.48 g/mol. Its IUPAC name is benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate
PubChem CID101153060
Molecular FormulaC28H25O2P
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Namebenzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate
SMILESO=C(C[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H25O2P/c29-28(30-22-23-13-5-1-6-14-23)21-27(24-15-7-2-8-16-24)31(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2/t27-/m0/s1
InChIKeyHEFITFDLJDJMPM-MHZLTWQESA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.99
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

3-diphenylphosphanyl-3-phenylpropanoic acid
CID 11759426
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-5-amino-5-oxo-3-phenylpentanoate
CID 2250347
(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid
CID 53255334
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate?
The IUPAC name of benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate (CID 101153060) is benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate.
What is the SMILES notation for benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate?
The canonical SMILES for benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate is O=C(C[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate?
The InChIKey is HEFITFDLJDJMPM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25O2P/c29-28(30-22-23-13-5-1-6-14-23)21-27(24-15-7-2-8-16-24)31(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2/t27-/m0/s1.
What are the key properties of benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate?
benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate has a molecular weight of 424.48 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate is sourced from PubChem (CID 101153060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).