[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate

C21H15IO4 — CID 5170628

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(I)o1)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15IO4/c22-20-12-10-18(26-20)11-13-21(24)25-14-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyUIRQFNNOXRUIIH-UHFFFAOYSA-N
MW458.25 g/mol
LogP4.99
Rot. Bonds6

About [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate

[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 5170628) has the molecular formula C21H15IO4 and a molecular weight of 458.25 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID5170628
Molecular FormulaC21H15IO4
Molecular Weight458.25 g/mol
Exact Mass458.00
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(I)o1)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15IO4/c22-20-12-10-18(26-20)11-13-21(24)25-14-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyUIRQFNNOXRUIIH-UHFFFAOYSA-N
XLogP4.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 54.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate (CID 5170628) is [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate is O=C(C=Cc1ccc(I)o1)OCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is UIRQFNNOXRUIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IO4/c22-20-12-10-18(26-20)11-13-21(24)25-14-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 458.25 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 5170628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).