(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid

C22H19BrNO4P — CID 92535132

IUPAC(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid
SMILESO=C(O)[C@@H](C/C(=N\O)c1ccc(Br)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19BrNO4P/c23-17-13-11-16(12-14-17)20(24-27)15-21(22(25)26)29(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21,27H,15H2,(H,25,26)/b24-20+/t21-/m1/s1
InChIKeySKBZEYHSERXYRB-KWLPWJRRSA-N
MW472.28 g/mol
LogP4.48
Rot. Bonds7

About (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid

(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid (PubChem CID 92535132) has the molecular formula C22H19BrNO4P and a molecular weight of 472.28 g/mol. Its IUPAC name is (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid
PubChem CID92535132
Molecular FormulaC22H19BrNO4P
Molecular Weight472.28 g/mol
Exact Mass471.02
IUPAC Name(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid
SMILESO=C(O)[C@@H](C/C(=N\O)c1ccc(Br)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19BrNO4P/c23-17-13-11-16(12-14-17)20(24-27)15-21(22(25)26)29(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21,27H,15H2,(H,25,26)/b24-20+/t21-/m1/s1
InChIKeySKBZEYHSERXYRB-KWLPWJRRSA-N
XLogP4.48
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropylidene]hydroxylamine
CID 133064792
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
CID 102126305
N-[1-(4-bromophenyl)-3-phenylbut-3-enylidene]hydroxylamine
CID 166520929
[2-(4-bromophenyl)-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]mercury
CID 11228065
[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
CID 71950569
1-(4-bromophenyl)-2-diphenylphosphoryloxyethanone
CID 175041062
(Z)-3-(4-bromophenyl)-4-diphenylphosphoryl-4-fluoro-1-phenylbut-3-en-1-ol
CID 170557620
3-(4-bromophenyl)-4-diphenylphosphoryl-4-fluoro-1-phenylbut-3-en-1-ol
CID 175524020
N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(NZ)-N-[(5Z)-5-hydroxyimino-1,3,5-triphenylpentylidene]hydroxylamine
CID 74229627

Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid?
The IUPAC name of (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid (CID 92535132) is (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid?
The canonical SMILES for (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid is O=C(O)[C@@H](C/C(=N\O)c1ccc(Br)cc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid?
The InChIKey is SKBZEYHSERXYRB-KWLPWJRRSA-N. The full InChI is InChI=1S/C22H19BrNO4P/c23-17-13-11-16(12-14-17)20(24-27)15-21(22(25)26)29(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21,27H,15H2,(H,25,26)/b24-20+/t21-/m1/s1.
What are the key properties of (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid?
(2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid has a molecular weight of 472.28 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-(4-bromophenyl)-2-diphenylphosphoryl-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 92535132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).