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

C19H20INO6 — CID 55397100

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C19H20INO6/c1-2-24-14-3-5-15(6-4-14)25-12-11-21-18(22)13-26-19(23)10-8-16-7-9-17(20)27-16/h3-10H,2,11-13H2,1H3,(H,21,22)/b10-8+
InChIKeyCZNKQPATUYWFHU-CSKARUKUSA-N
MW485.27 g/mol
LogP3.03
Rot. Bonds10

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

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55397100) has the molecular formula C19H20INO6 and a molecular weight of 485.27 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55397100
Molecular FormulaC19H20INO6
Molecular Weight485.27 g/mol
Exact Mass485.03
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C19H20INO6/c1-2-24-14-3-5-15(6-4-14)25-12-11-21-18(22)13-26-19(23)10-8-16-7-9-17(20)27-16/h3-10H,2,11-13H2,1H3,(H,21,22)/b10-8+
InChIKeyCZNKQPATUYWFHU-CSKARUKUSA-N
XLogP3.03
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313473
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313416
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417563
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
CID 5196155
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 27913717
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27928826
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8609515
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202945

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55397100) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CCOc1ccc(OCCNC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is CZNKQPATUYWFHU-CSKARUKUSA-N. The full InChI is InChI=1S/C19H20INO6/c1-2-24-14-3-5-15(6-4-14)25-12-11-21-18(22)13-26-19(23)10-8-16-7-9-17(20)27-16/h3-10H,2,11-13H2,1H3,(H,21,22)/b10-8+.
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 485.27 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55397100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).