diethyl 2-iodo-2-phenylpropanedioate

C13H15IO4 — CID 168868817

IUPACdiethyl 2-iodo-2-phenylpropanedioate
SMILESCCOC(=O)C(I)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15IO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyCXTFHTSRHBENPK-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.44
Rot. Bonds5

About diethyl 2-iodo-2-phenylpropanedioate

diethyl 2-iodo-2-phenylpropanedioate (PubChem CID 168868817) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is diethyl 2-iodo-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-iodo-2-phenylpropanedioate
PubChem CID168868817
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Namediethyl 2-iodo-2-phenylpropanedioate
SMILESCCOC(=O)C(I)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15IO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyCXTFHTSRHBENPK-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-hydroxy-2-(2-hydroxyethoxy)-2-phenylacetate
CID 68744175
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-(ethoxymethyl)-3-methoxy-2-phenylpropanoate
CID 142276862
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841

Frequently Asked Questions

What is the IUPAC name of diethyl 2-iodo-2-phenylpropanedioate?
The IUPAC name of diethyl 2-iodo-2-phenylpropanedioate (CID 168868817) is diethyl 2-iodo-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-iodo-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-iodo-2-phenylpropanedioate is CCOC(=O)C(I)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-iodo-2-phenylpropanedioate?
The InChIKey is CXTFHTSRHBENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-iodo-2-phenylpropanedioate?
diethyl 2-iodo-2-phenylpropanedioate has a molecular weight of 362.16 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-iodo-2-phenylpropanedioate is sourced from PubChem (CID 168868817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).