ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate

C17H15IO5 — CID 134971665

IUPACethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate
SMILESCCOC(=O)c1cc(I)cc(C(=O)c2ccco2)c1C(=O)CC
InChIInChI=1S/C17H15IO5/c1-3-13(19)15-11(16(20)14-6-5-7-23-14)8-10(18)9-12(15)17(21)22-4-2/h5-9H,3-4H2,1-2H3
InChIKeyGKZNVTACKJXLCT-UHFFFAOYSA-N
MW426.21 g/mol
LogP3.88
Rot. Bonds6

About ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate

ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate (PubChem CID 134971665) has the molecular formula C17H15IO5 and a molecular weight of 426.21 g/mol. Its IUPAC name is ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate
PubChem CID134971665
Molecular FormulaC17H15IO5
Molecular Weight426.21 g/mol
Exact Mass426.00
IUPAC Nameethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate
SMILESCCOC(=O)c1cc(I)cc(C(=O)c2ccco2)c1C(=O)CC
InChIInChI=1S/C17H15IO5/c1-3-13(19)15-11(16(20)14-6-5-7-23-14)8-10(18)9-12(15)17(21)22-4-2/h5-9H,3-4H2,1-2H3
InChIKeyGKZNVTACKJXLCT-UHFFFAOYSA-N
XLogP3.88
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxycarbonyl-6-propanoylphenyl) furan-2-carboxylate
CID 19972749
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
ethyl 3-chloro-5-iodo-2-methylbenzoate
CID 107097679
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 1-(furan-2-carbonyl)indole-3-carboxylate
CID 171982276
(5-chloro-2-methylphenyl)-(furan-2-yl)methanone
CID 82883432
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate?
The IUPAC name of ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate (CID 134971665) is ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate.
What is the SMILES notation for ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate?
The canonical SMILES for ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate is CCOC(=O)c1cc(I)cc(C(=O)c2ccco2)c1C(=O)CC.
What is the InChIKey of ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate?
The InChIKey is GKZNVTACKJXLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO5/c1-3-13(19)15-11(16(20)14-6-5-7-23-14)8-10(18)9-12(15)17(21)22-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate?
ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate has a molecular weight of 426.21 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-carbonyl)-5-iodo-2-propanoylbenzoate is sourced from PubChem (CID 134971665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).