1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one

C19H21Cl2O5P — CID 54518539

IUPAC1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(OCC)C(Oc1ccc(Cl)cc1)(C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2O5P/c1-4-24-27(23,25-5-2)19(14(3)22,15-6-8-16(20)9-7-15)26-18-12-10-17(21)11-13-18/h6-13H,4-5H2,1-3H3
InChIKeyYOCNVJHFPOSOMK-UHFFFAOYSA-N
MW431.25 g/mol
LogP6.08
Rot. Bonds9

About 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one

1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one (PubChem CID 54518539) has the molecular formula C19H21Cl2O5P and a molecular weight of 431.25 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one
PubChem CID54518539
Molecular FormulaC19H21Cl2O5P
Molecular Weight431.25 g/mol
Exact Mass430.05
IUPAC Name1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(OCC)C(Oc1ccc(Cl)cc1)(C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2O5P/c1-4-24-27(23,25-5-2)19(14(3)22,15-6-8-16(20)9-7-15)26-18-12-10-17(21)11-13-18/h6-13H,4-5H2,1-3H3
InChIKeyYOCNVJHFPOSOMK-UHFFFAOYSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate
CID 12531904
(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine
CID 74762983
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 10066373
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831
ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
CID 18794831
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026
1-chloro-4-[(4-chlorophenyl)-ethoxyphosphoryl]benzene
CID 23280250

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one (CID 54518539) is 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one is CCOP(=O)(OCC)C(Oc1ccc(Cl)cc1)(C(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one?
The InChIKey is YOCNVJHFPOSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2O5P/c1-4-24-27(23,25-5-2)19(14(3)22,15-6-8-16(20)9-7-15)26-18-12-10-17(21)11-13-18/h6-13H,4-5H2,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one?
1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one has a molecular weight of 431.25 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-1-(4-chlorophenyl)-1-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 54518539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).