(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate

C15H12INO4 — CID 78779191

IUPAC(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(=O)Nc1ccc(OC(=O)C=Cc2ccc(I)o2)cc1
InChIInChI=1S/C15H12INO4/c1-10(18)17-11-2-4-13(5-3-11)21-15(19)9-7-12-6-8-14(16)20-12/h2-9H,1H3,(H,17,18)
InChIKeyHFQVYJUCHOETAL-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.46
Rot. Bonds4

About (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate

(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 78779191) has the molecular formula C15H12INO4 and a molecular weight of 397.17 g/mol. Its IUPAC name is (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID78779191
Molecular FormulaC15H12INO4
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Name(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCC(=O)Nc1ccc(OC(=O)C=Cc2ccc(I)o2)cc1
InChIInChI=1S/C15H12INO4/c1-10(18)17-11-2-4-13(5-3-11)21-15(19)9-7-12-6-8-14(16)20-12/h2-9H,1H3,(H,17,18)
InChIKeyHFQVYJUCHOETAL-UHFFFAOYSA-N
XLogP3.46
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55417563
[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 72688914
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 60576631
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 26188034
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 35737555
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate (CID 78779191) is (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate is CC(=O)Nc1ccc(OC(=O)C=Cc2ccc(I)o2)cc1.
What is the InChIKey of (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is HFQVYJUCHOETAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4/c1-10(18)17-11-2-4-13(5-3-11)21-15(19)9-7-12-6-8-14(16)20-12/h2-9H,1H3,(H,17,18).
What are the key properties of (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate?
(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 397.17 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 78779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).