ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate

C13H18ClO6P — CID 18794831

IUPACethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
SMILESCCOC(=O)C(C)P(=O)(OCC)OOc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClO6P/c1-4-17-13(15)10(3)21(16,18-5-2)20-19-12-8-6-11(14)7-9-12/h6-10H,4-5H2,1-3H3
InChIKeyCYKHIFOTFAZIDS-UHFFFAOYSA-N
MW336.71 g/mol
LogP3.83
Rot. Bonds8

About ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate

ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate (PubChem CID 18794831) has the molecular formula C13H18ClO6P and a molecular weight of 336.71 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
PubChem CID18794831
Molecular FormulaC13H18ClO6P
Molecular Weight336.71 g/mol
Exact Mass336.05
IUPAC Nameethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
SMILESCCOC(=O)C(C)P(=O)(OCC)OOc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClO6P/c1-4-17-13(15)10(3)21(16,18-5-2)20-19-12-8-6-11(14)7-9-12/h6-10H,4-5H2,1-3H3
InChIKeyCYKHIFOTFAZIDS-UHFFFAOYSA-N
XLogP3.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate
CID 23267372
(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
CID 130280548
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
CID 129384042
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
CID 61343869

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate (CID 18794831) is ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate is CCOC(=O)C(C)P(=O)(OCC)OOc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate?
The InChIKey is CYKHIFOTFAZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO6P/c1-4-17-13(15)10(3)21(16,18-5-2)20-19-12-8-6-11(14)7-9-12/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate?
ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate has a molecular weight of 336.71 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate is sourced from PubChem (CID 18794831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).