3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate

C22H28IO7P — CID 13325166

IUPAC3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate
SMILESCCOP(=O)(CCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(I)cc2)cc1)OCC
InChIInChI=1S/C22H28IO7P/c1-4-27-31(25,28-5-2)16-6-15-26-22(24)17(3)29-19-11-13-21(14-12-19)30-20-9-7-18(23)8-10-20/h7-14,17H,4-6,15-16H2,1-3H3/t17-/m1/s1
InChIKeyHVVSCFRQHPWTFD-QGZVFWFLSA-N
MW562.34 g/mol
LogP6.05
Rot. Bonds13

About 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate

3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate (PubChem CID 13325166) has the molecular formula C22H28IO7P and a molecular weight of 562.34 g/mol. Its IUPAC name is 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Name3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate
PubChem CID13325166
Molecular FormulaC22H28IO7P
Molecular Weight562.34 g/mol
Exact Mass562.06
IUPAC Name3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate
SMILESCCOP(=O)(CCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(I)cc2)cc1)OCC
InChIInChI=1S/C22H28IO7P/c1-4-27-31(25,28-5-2)16-6-15-26-22(24)17(3)29-19-11-13-21(14-12-19)30-20-9-7-18(23)8-10-20/h7-14,17H,4-6,15-16H2,1-3H3/t17-/m1/s1
InChIKeyHVVSCFRQHPWTFD-QGZVFWFLSA-N
XLogP6.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.34
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate
CID 20513702
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol
CID 158675061
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate?
The IUPAC name of 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate (CID 13325166) is 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate.
What is the SMILES notation for 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate?
The canonical SMILES for 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate is CCOP(=O)(CCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(I)cc2)cc1)OCC.
What is the InChIKey of 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate?
The InChIKey is HVVSCFRQHPWTFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28IO7P/c1-4-27-31(25,28-5-2)16-6-15-26-22(24)17(3)29-19-11-13-21(14-12-19)30-20-9-7-18(23)8-10-20/h7-14,17H,4-6,15-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate?
3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate has a molecular weight of 562.34 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate is sourced from PubChem (CID 13325166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).