2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C20H17FIO3- — CID 59503269

IUPAC2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C3CC(CC13)C2Oc1ccc([I-]c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FIO3/c21-12-1-3-13(4-2-12)22-14-5-7-15(8-6-14)24-18-11-9-16-17(10-11)20(23)25-19(16)18/h1-8,11,16-19H,9-10H2/q-1
InChIKeyAIHREXGBMRDZRF-UHFFFAOYSA-N
MW451.26 g/mol
LogP0.28
Rot. Bonds4

About 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 59503269) has the molecular formula C20H17FIO3- and a molecular weight of 451.26 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID59503269
Molecular FormulaC20H17FIO3-
Molecular Weight451.26 g/mol
Exact Mass451.02
IUPAC Name2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C3CC(CC13)C2Oc1ccc([I-]c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FIO3/c21-12-1-3-13(4-2-12)22-14-5-7-15(8-6-14)24-18-11-9-16-17(10-11)20(23)25-19(16)18/h1-8,11,16-19H,9-10H2/q-1
InChIKeyAIHREXGBMRDZRF-UHFFFAOYSA-N
XLogP0.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 59503269) is 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2C3CC(CC13)C2Oc1ccc([I-]c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is AIHREXGBMRDZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIO3/c21-12-1-3-13(4-2-12)22-14-5-7-15(8-6-14)24-18-11-9-16-17(10-11)20(23)25-19(16)18/h1-8,11,16-19H,9-10H2/q-1.
What are the key properties of 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 451.26 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 59503269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).