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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Related Compounds

Bis(4-fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]sulfanium
CID 59503288
[3-(Trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 68211722
(4-Fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]iodanium
CID 89022173
2,2-Difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetic acid
CID 156491016
2,2-Difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate
CID 162451056
2,2-Difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate
CID 162451063
1,1-Difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate
CID 162472039
2,2-Difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate
CID 164747535
[4-(Trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 164765864
5-[(3-Cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate
CID 165010359
1,1-Difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167058232
1,1-Difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167058302

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).