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

C17H15IN2O5 — CID 55397468

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C17H15IN2O5/c1-19-17(23)11-2-4-12(5-3-11)20-15(21)10-24-16(22)9-7-13-6-8-14(18)25-13/h2-9H,10H2,1H3,(H,19,23)(H,20,21)/b9-7+
InChIKeyWTWIPJFNEOGURS-VQHVLOKHSA-N
MW454.22 g/mol
LogP2.44
Rot. Bonds6

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

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55397468) has the molecular formula C17H15IN2O5 and a molecular weight of 454.22 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55397468
Molecular FormulaC17H15IN2O5
Molecular Weight454.22 g/mol
Exact Mass454.00
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1
InChIInChI=1S/C17H15IN2O5/c1-19-17(23)11-2-4-12(5-3-11)20-15(21)10-24-16(22)9-7-13-6-8-14(18)25-13/h2-9H,10H2,1H3,(H,19,23)(H,20,21)/b9-7+
InChIKeyWTWIPJFNEOGURS-VQHVLOKHSA-N
XLogP2.44
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816941
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313173
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286103
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3691981
(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate
CID 78779191
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313473
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
CID 5170628
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55443900

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55397468) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CNC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(I)o2)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is WTWIPJFNEOGURS-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15IN2O5/c1-19-17(23)11-2-4-12(5-3-11)20-15(21)10-24-16(22)9-7-13-6-8-14(18)25-13/h2-9H,10H2,1H3,(H,19,23)(H,20,21)/b9-7+.
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 454.22 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55397468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).