diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate

C14H17IO5 — CID 138974831

IUPACdiethyl 2-(2-iodo-5-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(OC)ccc1I
InChIInChI=1S/C14H17IO5/c1-4-19-13(16)12(14(17)20-5-2)10-8-9(18-3)6-7-11(10)15/h6-8,12H,4-5H2,1-3H3
InChIKeyIZSPUSBKYDWERX-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.51
Rot. Bonds6

About diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate

diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate (PubChem CID 138974831) has the molecular formula C14H17IO5 and a molecular weight of 392.19 g/mol. Its IUPAC name is diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-iodo-5-methoxyphenyl)propanedioate
PubChem CID138974831
Molecular FormulaC14H17IO5
Molecular Weight392.19 g/mol
Exact Mass392.01
IUPAC Namediethyl 2-(2-iodo-5-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(OC)ccc1I
InChIInChI=1S/C14H17IO5/c1-4-19-13(16)12(14(17)20-5-2)10-8-9(18-3)6-7-11(10)15/h6-8,12H,4-5H2,1-3H3
InChIKeyIZSPUSBKYDWERX-UHFFFAOYSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate
CID 25138585
ethyl 2-(2-amino-5-methoxyphenyl)propanoate
CID 106987688
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
ethyl 2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 62962945

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate?
The IUPAC name of diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate (CID 138974831) is diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(OC)ccc1I.
What is the InChIKey of diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate?
The InChIKey is IZSPUSBKYDWERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO5/c1-4-19-13(16)12(14(17)20-5-2)10-8-9(18-3)6-7-11(10)15/h6-8,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate?
diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate has a molecular weight of 392.19 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate is sourced from PubChem (CID 138974831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).