N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide

C15H20Cl2NO5P — CID 2784690

IUPACN-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
SMILESCCOP(=O)(OCC)C(NC(C)=O)C(Cl)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C15H20Cl2NO5P/c1-4-22-24(21,23-5-2)14(18-11(3)19)15(16,17)13(20)12-9-7-6-8-10-12/h6-10,14H,4-5H2,1-3H3,(H,18,19)
InChIKeySOJGBBXXUABXAV-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.77
Rot. Bonds9

About N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide

N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide (PubChem CID 2784690) has the molecular formula C15H20Cl2NO5P and a molecular weight of 396.21 g/mol. Its IUPAC name is N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide.

Molecular Properties

Compound NameN-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
PubChem CID2784690
Molecular FormulaC15H20Cl2NO5P
Molecular Weight396.21 g/mol
Exact Mass395.05
IUPAC NameN-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
SMILESCCOP(=O)(OCC)C(NC(C)=O)C(Cl)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C15H20Cl2NO5P/c1-4-22-24(21,23-5-2)14(18-11(3)19)15(16,17)13(20)12-9-7-6-8-10-12/h6-10,14H,4-5H2,1-3H3,(H,18,19)
InChIKeySOJGBBXXUABXAV-UHFFFAOYSA-N
XLogP3.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide?
The IUPAC name of N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide (CID 2784690) is N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide.
What is the SMILES notation for N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide?
The canonical SMILES for N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide is CCOP(=O)(OCC)C(NC(C)=O)C(Cl)(Cl)C(=O)c1ccccc1.
What is the InChIKey of N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide?
The InChIKey is SOJGBBXXUABXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2NO5P/c1-4-22-24(21,23-5-2)14(18-11(3)19)15(16,17)13(20)12-9-7-6-8-10-12/h6-10,14H,4-5H2,1-3H3,(H,18,19).
What are the key properties of N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide?
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide has a molecular weight of 396.21 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide is sourced from PubChem (CID 2784690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).