diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone

C16H21Cl3O8P2 — CID 57299961

IUPACdiethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone
SMILESCCOP(=O)(OCC)C(=O)c1c(Cl)cc(Cl)c(C(=O)P(=O)(OCC)OCC)c1Cl
InChIInChI=1S/C16H21Cl3O8P2/c1-5-24-28(22,25-6-2)15(20)12-10(17)9-11(18)13(14(12)19)16(21)29(23,26-7-3)27-8-4/h9H,5-8H2,1-4H3
InChIKeyFEGAIWGYVSOZED-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.46
Rot. Bonds12

About diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone

diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone (PubChem CID 57299961) has the molecular formula C16H21Cl3O8P2 and a molecular weight of 509.64 g/mol. Its IUPAC name is diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone.

Molecular Properties

Compound Namediethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone
PubChem CID57299961
Molecular FormulaC16H21Cl3O8P2
Molecular Weight509.64 g/mol
Exact Mass507.98
IUPAC Namediethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone
SMILESCCOP(=O)(OCC)C(=O)c1c(Cl)cc(Cl)c(C(=O)P(=O)(OCC)OCC)c1Cl
InChIInChI=1S/C16H21Cl3O8P2/c1-5-24-28(22,25-6-2)15(20)12-10(17)9-11(18)13(14(12)19)16(21)29(23,26-7-3)27-8-4/h9H,5-8H2,1-4H3
InChIKeyFEGAIWGYVSOZED-UHFFFAOYSA-N
XLogP6.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cyclohexen-1-yl(diethoxyphosphoryl)methanone
CID 13278398
CID 167409576
CID 167409576
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000
1,2,4-trichloro-5-[2-chloroethyl(ethoxy)phosphoryl]oxybenzene
CID 10594114
diethoxyphosphoryl-(2-methoxyphenyl)methanone
CID 23657325
(NE)-N-[(2,4-dichlorophenyl)-diethoxyphosphorylmethylidene]hydroxylamine
CID 11110183
ethyl 2,4,6-trichlorobenzoate
CID 91733956
1-chloro-4-(1-diethoxyphosphorylethenyl)benzene
CID 102104724
bis(diethoxyphosphoryl)methanimine
CID 87803281
(2-diethoxyphosphorylcarbonylphenyl) acetate
CID 71443981
1-chloro-1-diethoxyphosphorylethene
CID 11481045
(2,5-dichlorophenyl)-ethoxyphosphinic acid
CID 165355272

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone?
The IUPAC name of diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone (CID 57299961) is diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone.
What is the SMILES notation for diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone?
The canonical SMILES for diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone is CCOP(=O)(OCC)C(=O)c1c(Cl)cc(Cl)c(C(=O)P(=O)(OCC)OCC)c1Cl.
What is the InChIKey of diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone?
The InChIKey is FEGAIWGYVSOZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3O8P2/c1-5-24-28(22,25-6-2)15(20)12-10(17)9-11(18)13(14(12)19)16(21)29(23,26-7-3)27-8-4/h9H,5-8H2,1-4H3.
What are the key properties of diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone?
diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone has a molecular weight of 509.64 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl-(2,4,6-trichloro-3-diethoxyphosphorylcarbonylphenyl)methanone is sourced from PubChem (CID 57299961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).