1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate

C16H24ClO5P2+ — CID 123598165

IUPAC1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)OC(C)[P+]1(P)OCC(C)(C)CO1
InChIInChI=1S/C16H24ClO5P2/c1-11(21-14-7-5-13(17)6-8-14)15(18)22-12(2)24(23)19-9-16(3,4)10-20-24/h5-8,11-12H,9-10,23H2,1-4H3/q+1
InChIKeyKGJSQNVRZSWYKK-UHFFFAOYSA-N
MW393.76 g/mol
LogP4.71
Rot. Bonds5

About 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate

1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate (PubChem CID 123598165) has the molecular formula C16H24ClO5P2+ and a molecular weight of 393.76 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate
PubChem CID123598165
Molecular FormulaC16H24ClO5P2+
Molecular Weight393.76 g/mol
Exact Mass393.08
IUPAC Name1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)OC(C)[P+]1(P)OCC(C)(C)CO1
InChIInChI=1S/C16H24ClO5P2/c1-11(21-14-7-5-13(17)6-8-14)15(18)22-12(2)24(23)19-9-16(3,4)10-20-24/h5-8,11-12H,9-10,23H2,1-4H3/q+1
InChIKeyKGJSQNVRZSWYKK-UHFFFAOYSA-N
XLogP4.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 54.71
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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 15864456
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
CID 3045118
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
2-(4-chlorophenoxy)propanoate
CID 4556388
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 70588424
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867384
1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
CID 141174625
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866266
(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 13334447

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate?
The IUPAC name of 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate (CID 123598165) is 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1)C(=O)OC(C)[P+]1(P)OCC(C)(C)CO1.
What is the InChIKey of 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate?
The InChIKey is KGJSQNVRZSWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClO5P2/c1-11(21-14-7-5-13(17)6-8-14)15(18)22-12(2)24(23)19-9-16(3,4)10-20-24/h5-8,11-12H,9-10,23H2,1-4H3/q+1.
What are the key properties of 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate?
1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate has a molecular weight of 393.76 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 123598165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).