diethyl 2-(3-iodophenyl)propanedioate

C13H15IO4 — CID 135193492

IUPACdiethyl 2-(3-iodophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(I)c1
InChIInChI=1S/C13H15IO4/c1-3-17-12(15)11(13(16)18-4-2)9-6-5-7-10(14)8-9/h5-8,11H,3-4H2,1-2H3
InChIKeyQOGPKDHXIWGVQD-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.50
Rot. Bonds5

About diethyl 2-(3-iodophenyl)propanedioate

diethyl 2-(3-iodophenyl)propanedioate (PubChem CID 135193492) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is diethyl 2-(3-iodophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-iodophenyl)propanedioate
PubChem CID135193492
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Namediethyl 2-(3-iodophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(I)c1
InChIInChI=1S/C13H15IO4/c1-3-17-12(15)11(13(16)18-4-2)9-6-5-7-10(14)8-9/h5-8,11H,3-4H2,1-2H3
InChIKeyQOGPKDHXIWGVQD-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
CID 171249950
2-ethoxy-1-(3-iodophenyl)ethanamine
CID 105007873
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride
CID 171269945
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
ethyl 2-[(3-iodophenyl)iminomethyl]butanoate
CID 123703555

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-iodophenyl)propanedioate?
The IUPAC name of diethyl 2-(3-iodophenyl)propanedioate (CID 135193492) is diethyl 2-(3-iodophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-iodophenyl)propanedioate?
The canonical SMILES for diethyl 2-(3-iodophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(I)c1.
What is the InChIKey of diethyl 2-(3-iodophenyl)propanedioate?
The InChIKey is QOGPKDHXIWGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-3-17-12(15)11(13(16)18-4-2)9-6-5-7-10(14)8-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-iodophenyl)propanedioate?
diethyl 2-(3-iodophenyl)propanedioate has a molecular weight of 362.16 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-iodophenyl)propanedioate is sourced from PubChem (CID 135193492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).