(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one

C28H25O2P — CID 102000616

IUPAC(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one
SMILESC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O2P/c1-22(23-14-6-2-7-15-23)28(27(29)24-16-8-3-9-17-24)31(30,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,28H,1H3/t22-,28-/m0/s1
InChIKeyMTNHYTBHPTWKEW-DWACAAAGSA-N
MW424.48 g/mol
LogP6.06
Rot. Bonds7

About (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one

(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one (PubChem CID 102000616) has the molecular formula C28H25O2P and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one
PubChem CID102000616
Molecular FormulaC28H25O2P
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one
SMILESC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O2P/c1-22(23-14-6-2-7-15-23)28(27(29)24-16-8-3-9-17-24)31(30,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,28H,1H3/t22-,28-/m0/s1
InChIKeyMTNHYTBHPTWKEW-DWACAAAGSA-N
XLogP6.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.06
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

1-[(1R,2S)-1-diphenylphosphoryl-2-phenylpropyl]cyclobutan-1-ol
CID 10938003
4-diphenylphosphorylpentan-2-one
CID 13202508
2-bis(4-methoxyphenyl)phosphoryl-1,2-diphenylethanone
CID 155683528
(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423
2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
2-(diphenylphosphorylamino)-1,2-diphenylethanone
CID 86012008
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
1-phenyl-2-(1-phenylethylamino)propan-1-one;hydrochloride
CID 155432915
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
CID 90415749
ethyl N-(1-diphenylphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 3090786
2-methyl-3-phenylbutanoic acid
CID 29759

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one?
The IUPAC name of (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one (CID 102000616) is (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one?
The canonical SMILES for (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one is C[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one?
The InChIKey is MTNHYTBHPTWKEW-DWACAAAGSA-N. The full InChI is InChI=1S/C28H25O2P/c1-22(23-14-6-2-7-15-23)28(27(29)24-16-8-3-9-17-24)31(30,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,28H,1H3/t22-,28-/m0/s1.
What are the key properties of (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one?
(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one has a molecular weight of 424.48 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one is sourced from PubChem (CID 102000616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).