(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one

C27H22BrO2P — CID 102126305

IUPAC(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
SMILESO=C(C[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C27H22BrO2P/c28-23-18-16-21(17-19-23)26(29)20-27(22-10-4-1-5-11-22)31(30,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27H,20H2/t27-/m0/s1
InChIKeyNRNXCYIIYXEEBO-MHZLTWQESA-N
MW489.35 g/mol
LogP6.78
Rot. Bonds7

About (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one

(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one (PubChem CID 102126305) has the molecular formula C27H22BrO2P and a molecular weight of 489.35 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
PubChem CID102126305
Molecular FormulaC27H22BrO2P
Molecular Weight489.35 g/mol
Exact Mass488.05
IUPAC Name(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
SMILESO=C(C[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C27H22BrO2P/c28-23-18-16-21(17-19-23)26(29)20-27(22-10-4-1-5-11-22)31(30,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27H,20H2/t27-/m0/s1
InChIKeyNRNXCYIIYXEEBO-MHZLTWQESA-N
XLogP6.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.35
LogP ≤ 56.78
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

(3R)-3-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 135057690
N-[1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropylidene]hydroxylamine
CID 133064792
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
methyl 3-diphenylphosphoryl-3-phenylpropanoate
CID 139256756
1-(4-bromophenyl)-2-diphenylphosphoryloxyethanone
CID 175041062
(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid
CID 92535132
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
CID 91025457
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one (CID 102126305) is (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one is O=C(C[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one?
The InChIKey is NRNXCYIIYXEEBO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22BrO2P/c28-23-18-16-21(17-19-23)26(29)20-27(22-10-4-1-5-11-22)31(30,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27H,20H2/t27-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one?
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one has a molecular weight of 489.35 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one is sourced from PubChem (CID 102126305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).