ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate

C23H22NO6P — CID 132569337

IUPACethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22NO6P/c1-2-30-22(25)23(26,18-13-15-19(16-14-18)24(27)28)17-31(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,26H,2,17H2,1H3
InChIKeyPBUJDQIUJRPXLZ-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.36
Rot. Bonds8

About ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate

ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate (PubChem CID 132569337) has the molecular formula C23H22NO6P and a molecular weight of 439.40 g/mol. Its IUPAC name is ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
PubChem CID132569337
Molecular FormulaC23H22NO6P
Molecular Weight439.40 g/mol
Exact Mass439.12
IUPAC Nameethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22NO6P/c1-2-30-22(25)23(26,18-13-15-19(16-14-18)24(27)28)17-31(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,26H,2,17H2,1H3
InChIKeyPBUJDQIUJRPXLZ-UHFFFAOYSA-N
XLogP3.36
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-diphenylphosphoryl-2-(4-fluorophenyl)-2-hydroxypropanoate
CID 132569334
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-methoxyphenyl)propanoate
CID 132569331
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl 2-diphenylphosphoryl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3325891
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
CID 174689018
3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid
CID 70189638
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate (CID 132569337) is ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate is CCOC(=O)C(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate?
The InChIKey is PBUJDQIUJRPXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO6P/c1-2-30-22(25)23(26,18-13-15-19(16-14-18)24(27)28)17-31(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,26H,2,17H2,1H3.
What are the key properties of ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate?
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate has a molecular weight of 439.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate is sourced from PubChem (CID 132569337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).