2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate

C16H20Cl4NO6P — CID 72782941

IUPAC2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
SMILESCCOP(=O)(OCC)C(CC(=O)c1ccc(Cl)cc1)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl4NO6P/c1-3-26-28(24,27-4-2)14(21-15(23)25-10-16(18,19)20)9-13(22)11-5-7-12(17)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyMXLKJCJOMIROND-UHFFFAOYSA-N
MW495.12 g/mol
LogP5.60
Rot. Bonds10

About 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate

2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate (PubChem CID 72782941) has the molecular formula C16H20Cl4NO6P and a molecular weight of 495.12 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
PubChem CID72782941
Molecular FormulaC16H20Cl4NO6P
Molecular Weight495.12 g/mol
Exact Mass492.98
IUPAC Name2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
SMILESCCOP(=O)(OCC)C(CC(=O)c1ccc(Cl)cc1)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl4NO6P/c1-3-26-28(24,27-4-2)14(21-15(23)25-10-16(18,19)20)9-13(22)11-5-7-12(17)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyMXLKJCJOMIROND-UHFFFAOYSA-N
XLogP5.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.12
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
CID 72773808
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid
CID 87738261
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
CID 12063673
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
CID 18794831
1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one
CID 24770464

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate (CID 72782941) is 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate is CCOP(=O)(OCC)C(CC(=O)c1ccc(Cl)cc1)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
The InChIKey is MXLKJCJOMIROND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl4NO6P/c1-3-26-28(24,27-4-2)14(21-15(23)25-10-16(18,19)20)9-13(22)11-5-7-12(17)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3,(H,21,23).
What are the key properties of 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate has a molecular weight of 495.12 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate is sourced from PubChem (CID 72782941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).