ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol

C22H27I2O7+ — CID 158675061

IUPACethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol
SMILESCCOC(=O)[C@@H](C)Oc1ccc(I)cc1.Oc1ccc(I)cc1.[CH2+]COC(=O)[C@H](C)O
InChIInChI=1S/C11H13IO3.C6H5IO.C5H9O3/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10;7-5-1-3-6(8)4-2-5;1-3-8-5(7)4(2)6/h4-8H,3H2,1-2H3;1-4,8H;4,6H,1,3H2,2H3/q;;+1/t8-;;4-/m1.0/s1
InChIKeyIEKIBUPADLUOLW-NPYKCPQHSA-N
MW657.26 g/mol
LogP4.36
Rot. Bonds6

About ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol

ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol (PubChem CID 158675061) has the molecular formula C22H27I2O7+ and a molecular weight of 657.26 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol
PubChem CID158675061
Molecular FormulaC22H27I2O7+
Molecular Weight657.26 g/mol
Exact Mass656.98
IUPAC Nameethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol
SMILESCCOC(=O)[C@@H](C)Oc1ccc(I)cc1.Oc1ccc(I)cc1.[CH2+]COC(=O)[C@H](C)O
InChIInChI=1S/C11H13IO3.C6H5IO.C5H9O3/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10;7-5-1-3-6(8)4-2-5;1-3-8-5(7)4(2)6/h4-8H,3H2,1-2H3;1-4,8H;4,6H,1,3H2,2H3/q;;+1/t8-;;4-/m1.0/s1
InChIKeyIEKIBUPADLUOLW-NPYKCPQHSA-N
XLogP4.36
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.26
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
CID 59993707
CID 59993707
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-oxoethyl 2-(4-hydroxyphenoxy)propanoate
CID 88738844
(2R)-2-(4-hydroxyphenoxy)propanamide
CID 67641252
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
2-[(4-methylphenyl)methoxy]ethyl 2-(4-hydroxyphenoxy)propanoate
CID 23325090
3-diethoxyphosphorylpropyl (2R)-2-[4-(4-iodophenoxy)phenoxy]propanoate
CID 13325166

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol?
The IUPAC name of ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol (CID 158675061) is ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol.
What is the SMILES notation for ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol?
The canonical SMILES for ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol is CCOC(=O)[C@@H](C)Oc1ccc(I)cc1.Oc1ccc(I)cc1.[CH2+]COC(=O)[C@H](C)O.
What is the InChIKey of ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol?
The InChIKey is IEKIBUPADLUOLW-NPYKCPQHSA-N. The full InChI is InChI=1S/C11H13IO3.C6H5IO.C5H9O3/c1-3-14-11(13)8(2)15-10-6-4-9(12)5-7-10;7-5-1-3-6(8)4-2-5;1-3-8-5(7)4(2)6/h4-8H,3H2,1-2H3;1-4,8H;4,6H,1,3H2,2H3/q;;+1/t8-;;4-/m1.0/s1.
What are the key properties of ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol?
ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol has a molecular weight of 657.26 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxypropanoate;ethyl (2R)-2-(4-iodophenoxy)propanoate;4-iodophenol is sourced from PubChem (CID 158675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).