[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate

C16H14INO4 — CID 3910812

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccc(I)cc2)o1
InChIInChI=1S/C16H14INO4/c1-11-2-7-14(22-11)8-9-16(20)21-10-15(19)18-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyCNXFYAPCKUPUHR-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.39
Rot. Bonds5

About [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate

[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 3910812) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID3910812
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccc(I)cc2)o1
InChIInChI=1S/C16H14INO4/c1-11-2-7-14(22-11)8-9-16(20)21-10-15(19)18-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyCNXFYAPCKUPUHR-UHFFFAOYSA-N
XLogP3.39
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3691981
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 6212150
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 71953340
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4021669
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 72688914
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4598833
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313173
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate (CID 3910812) is [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(C=CC(=O)OCC(=O)Nc2ccc(I)cc2)o1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is CNXFYAPCKUPUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-11-2-7-14(22-11)8-9-16(20)21-10-15(19)18-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 411.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3910812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).