[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid

C16H16Cl2NO4P — CID 154512121

IUPAC[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid
SMILESO=P(O)(O)C(CC=NOCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2NO4P/c17-14-7-6-13(10-15(14)18)16(24(20,21)22)8-9-19-23-11-12-4-2-1-3-5-12/h1-7,9-10,16H,8,11H2,(H2,20,21,22)
InChIKeyLMXJLSPCZHTFOX-UHFFFAOYSA-N
MW388.19 g/mol
LogP4.80
Rot. Bonds7

About [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid

[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid (PubChem CID 154512121) has the molecular formula C16H16Cl2NO4P and a molecular weight of 388.19 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid
PubChem CID154512121
Molecular FormulaC16H16Cl2NO4P
Molecular Weight388.19 g/mol
Exact Mass387.02
IUPAC Name[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid
SMILESO=P(O)(O)C(CC=NOCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2NO4P/c17-14-7-6-13(10-15(14)18)16(24(20,21)22)8-9-19-23-11-12-4-2-1-3-5-12/h1-7,9-10,16H,8,11H2,(H2,20,21,22)
InChIKeyLMXJLSPCZHTFOX-UHFFFAOYSA-N
XLogP4.80
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[3-(3,4-dichlorophenyl)-3-dimethylphosphorylpropyl]-N-phenylmethoxyacetamide
CID 174340138
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
CID 15949469
(4E)-4-phenylmethoxyiminobutan-2-one
CID 58674288
(E)-2-bromo-N-phenylmethoxyethanimine
CID 53381097
(2E)-2-phenylmethoxyiminoacetyl chloride
CID 135240017
1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one
CID 3697225
[(R)-amino-(3,4-dichlorophenyl)methyl]phosphonic acid
CID 11086348
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-[(R)-(3,4-dichlorophenyl)-phenylmethoxymethyl]azetidine
CID 71516267
2-ethyl-4-phenylmethoxyiminobutanenitrile
CID 118511405
(2-chloro-1-phenylethyl)phosphonic acid
CID 172736254
(Z)-2,2,2-trichloro-N-phenylmethoxyethanimine
CID 11807168

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid (CID 154512121) is [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid is O=P(O)(O)C(CC=NOCc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid?
The InChIKey is LMXJLSPCZHTFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2NO4P/c17-14-7-6-13(10-15(14)18)16(24(20,21)22)8-9-19-23-11-12-4-2-1-3-5-12/h1-7,9-10,16H,8,11H2,(H2,20,21,22).
What are the key properties of [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid?
[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid has a molecular weight of 388.19 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid is sourced from PubChem (CID 154512121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).