[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C18H18INO5 — CID 55417563

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C18H18INO5/c1-3-23-14-6-4-13(5-7-14)20-18(22)12(2)24-17(21)11-9-15-8-10-16(19)25-15/h4-12H,3H2,1-2H3,(H,20,22)/b11-9+
InChIKeyYNMIWNXVTUUTFF-PKNBQFBNSA-N
MW455.25 g/mol
LogP3.87
Rot. Bonds7

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55417563) has the molecular formula C18H18INO5 and a molecular weight of 455.25 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55417563
Molecular FormulaC18H18INO5
Molecular Weight455.25 g/mol
Exact Mass455.02
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C18H18INO5/c1-3-23-14-6-4-13(5-7-14)20-18(22)12(2)24-17(21)11-9-15-8-10-16(19)25-15/h4-12H,3H2,1-2H3,(H,20,22)/b11-9+
InChIKeyYNMIWNXVTUUTFF-PKNBQFBNSA-N
XLogP3.87
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868669
(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate
CID 78779191
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397100
[1-(4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42973859
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6254540
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486084
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 46622994
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733496

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55417563) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CCOc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(I)o2)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is YNMIWNXVTUUTFF-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18INO5/c1-3-23-14-6-4-13(5-7-14)20-18(22)12(2)24-17(21)11-9-15-8-10-16(19)25-15/h4-12H,3H2,1-2H3,(H,20,22)/b11-9+.
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 455.25 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55417563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).