[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C17H15IO5 — CID 55313473

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C17H15IO5/c1-2-21-13-5-3-12(4-6-13)15(19)11-22-17(20)10-8-14-7-9-16(18)23-14/h3-10H,2,11H2,1H3/b10-8+
InChIKeyYCKQEZPQELHDSW-CSKARUKUSA-N
MW426.21 g/mol
LogP3.72
Rot. Bonds7

About [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55313473) has the molecular formula C17H15IO5 and a molecular weight of 426.21 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55313473
Molecular FormulaC17H15IO5
Molecular Weight426.21 g/mol
Exact Mass426.00
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C17H15IO5/c1-2-21-13-5-3-12(4-6-13)15(19)11-22-17(20)10-8-14-7-9-16(18)23-14/h3-10H,2,11H2,1H3/b10-8+
InChIKeyYCKQEZPQELHDSW-CSKARUKUSA-N
XLogP3.72
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397100
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
CID 5170628
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417563
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 9485000
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875142
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700135
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55443919

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55313473) is [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(I)o2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is YCKQEZPQELHDSW-CSKARUKUSA-N. The full InChI is InChI=1S/C17H15IO5/c1-2-21-13-5-3-12(4-6-13)15(19)11-22-17(20)10-8-14-7-9-16(18)23-14/h3-10H,2,11H2,1H3/b10-8+.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 426.21 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55313473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).