diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate

C15H19IO6 — CID 25138585

IUPACdiethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(OC)c(OC)cc1I
InChIInChI=1S/C15H19IO6/c1-5-21-14(17)13(15(18)22-6-2)9-7-11(19-3)12(20-4)8-10(9)16/h7-8,13H,5-6H2,1-4H3
InChIKeyGSXIRYNSMUGKLO-UHFFFAOYSA-N
MW422.22 g/mol
LogP2.52
Rot. Bonds7

About diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate

diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate (PubChem CID 25138585) has the molecular formula C15H19IO6 and a molecular weight of 422.22 g/mol. Its IUPAC name is diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate
PubChem CID25138585
Molecular FormulaC15H19IO6
Molecular Weight422.22 g/mol
Exact Mass422.02
IUPAC Namediethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(OC)c(OC)cc1I
InChIInChI=1S/C15H19IO6/c1-5-21-14(17)13(15(18)22-6-2)9-7-11(19-3)12(20-4)8-10(9)16/h7-8,13H,5-6H2,1-4H3
InChIKeyGSXIRYNSMUGKLO-UHFFFAOYSA-N
XLogP2.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-iodo-5-methoxyphenyl)propanedioate
CID 138974831
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
CID 117489497
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117367194
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
CID 112694609
ethyl 2-amino-3-(2-hydroxy-3-methoxy-5-methylphenyl)propanoate
CID 170885808

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate?
The IUPAC name of diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate (CID 25138585) is diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(OC)c(OC)cc1I.
What is the InChIKey of diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate?
The InChIKey is GSXIRYNSMUGKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO6/c1-5-21-14(17)13(15(18)22-6-2)9-7-11(19-3)12(20-4)8-10(9)16/h7-8,13H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate?
diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate has a molecular weight of 422.22 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-iodo-4,5-dimethoxyphenyl)propanedioate is sourced from PubChem (CID 25138585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).