3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione

C16H12IO4- — CID 59503171

IUPAC3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione
SMILESO=C1CC(Oc2cccc([I-]c3ccccc3)c2)C(=O)O1
InChIInChI=1S/C16H12IO4/c18-15-10-14(16(19)21-15)20-13-8-4-7-12(9-13)17-11-5-2-1-3-6-11/h1-9,14H,10H2/q-1
InChIKeyGRSGCCSKRWDRKO-UHFFFAOYSA-N
MW395.17 g/mol
LogP-0.96
Rot. Bonds4

About 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione

3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione (PubChem CID 59503171) has the molecular formula C16H12IO4- and a molecular weight of 395.17 g/mol. Its IUPAC name is 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione
PubChem CID59503171
Molecular FormulaC16H12IO4-
Molecular Weight395.17 g/mol
Exact Mass394.98
IUPAC Name3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione
SMILESO=C1CC(Oc2cccc([I-]c3ccccc3)c2)C(=O)O1
InChIInChI=1S/C16H12IO4/c18-15-10-14(16(19)21-15)20-13-8-4-7-12(9-13)17-11-5-2-1-3-6-11/h1-9,14H,10H2/q-1
InChIKeyGRSGCCSKRWDRKO-UHFFFAOYSA-N
XLogP-0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxooxolan-3-yl)oxyoxolane-2,5-dione
CID 59141604
(3S)-3-(3-methoxyphenyl)oxolane-2,5-dione
CID 98232209
3-(2,5-dioxooxolan-3-yl)oxyalumanyloxyoxolane-2,5-dione
CID 149321706
3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene
CID 88797547
3-[3-(trifluoromethoxy)phenyl]oxolane-2,5-dione
CID 144594368
3-(3-methylphenoxy)oxolan-2-one
CID 71360233
2-phenoxycyclobutan-1-one
CID 12791410
1-hydroxy-3-phenoxypyrrolidine-2,5-dione
CID 149252640
1,4-bis(4-phenyliodanuidylphenoxy)benzene
CID 59061639
1-phenoxyspiro[3.5]nonan-3-one
CID 66368840
3-(3-methylphenyl)oxolane-2,5-dione
CID 71683747
4-phenoxyazetidin-2-one
CID 14054149

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione?
The IUPAC name of 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione (CID 59503171) is 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione.
What is the SMILES notation for 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione?
The canonical SMILES for 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione is O=C1CC(Oc2cccc([I-]c3ccccc3)c2)C(=O)O1.
What is the InChIKey of 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione?
The InChIKey is GRSGCCSKRWDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IO4/c18-15-10-14(16(19)21-15)20-13-8-4-7-12(9-13)17-11-5-2-1-3-6-11/h1-9,14H,10H2/q-1.
What are the key properties of 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione?
3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione has a molecular weight of 395.17 g/mol, XLogP of -0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyliodanuidylphenoxy)oxolane-2,5-dione is sourced from PubChem (CID 59503171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).