ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid

C16H18NO5P — CID 57349003

IUPACethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
SMILESCCOP(=O)(O)CC(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18NO5P/c1-2-22-23(20,21)12-16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)17(18)19/h3-11,16H,2,12H2,1H3,(H,20,21)
InChIKeyUMLUROQEBSBJFC-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.95
Rot. Bonds7

About ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid

ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid (PubChem CID 57349003) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
PubChem CID57349003
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Nameethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
SMILESCCOP(=O)(O)CC(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18NO5P/c1-2-22-23(20,21)12-16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)17(18)19/h3-11,16H,2,12H2,1H3,(H,20,21)
InChIKeyUMLUROQEBSBJFC-UHFFFAOYSA-N
XLogP3.95
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
CID 54223800
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid?
The IUPAC name of ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid (CID 57349003) is ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid.
What is the SMILES notation for ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid?
The canonical SMILES for ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid is CCOP(=O)(O)CC(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid?
The InChIKey is UMLUROQEBSBJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c1-2-22-23(20,21)12-16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)17(18)19/h3-11,16H,2,12H2,1H3,(H,20,21).
What are the key properties of ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid?
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid has a molecular weight of 335.30 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 57349003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).