7-(3,5-diiodooctoxy)xanthen-3-one

C21H22I2O3 — CID 67712666

IUPAC7-(3,5-diiodooctoxy)xanthen-3-one
SMILESCCCC(I)CC(I)CCOc1ccc2oc3cc(=O)ccc-3cc2c1
InChIInChI=1S/C21H22I2O3/c1-2-3-16(22)12-17(23)8-9-25-19-6-7-20-15(11-19)10-14-4-5-18(24)13-21(14)26-20/h4-7,10-11,13,16-17H,2-3,8-9,12H2,1H3
InChIKeyGKFCNZUJQJGGCS-UHFFFAOYSA-N
MW576.21 g/mol
LogP6.46
Rot. Bonds8

About 7-(3,5-diiodooctoxy)xanthen-3-one

7-(3,5-diiodooctoxy)xanthen-3-one (PubChem CID 67712666) has the molecular formula C21H22I2O3 and a molecular weight of 576.21 g/mol. Its IUPAC name is 7-(3,5-diiodooctoxy)xanthen-3-one.

Molecular Properties

Compound Name7-(3,5-diiodooctoxy)xanthen-3-one
PubChem CID67712666
Molecular FormulaC21H22I2O3
Molecular Weight576.21 g/mol
Exact Mass575.97
IUPAC Name7-(3,5-diiodooctoxy)xanthen-3-one
SMILESCCCC(I)CC(I)CCOc1ccc2oc3cc(=O)ccc-3cc2c1
InChIInChI=1S/C21H22I2O3/c1-2-3-16(22)12-17(23)8-9-25-19-6-7-20-15(11-19)10-14-4-5-18(24)13-21(14)26-20/h4-7,10-11,13,16-17H,2-3,8-9,12H2,1H3
InChIKeyGKFCNZUJQJGGCS-UHFFFAOYSA-N
XLogP6.46
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.21
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-diiodooctoxy)xanthen-3-one?
The IUPAC name of 7-(3,5-diiodooctoxy)xanthen-3-one (CID 67712666) is 7-(3,5-diiodooctoxy)xanthen-3-one.
What is the SMILES notation for 7-(3,5-diiodooctoxy)xanthen-3-one?
The canonical SMILES for 7-(3,5-diiodooctoxy)xanthen-3-one is CCCC(I)CC(I)CCOc1ccc2oc3cc(=O)ccc-3cc2c1.
What is the InChIKey of 7-(3,5-diiodooctoxy)xanthen-3-one?
The InChIKey is GKFCNZUJQJGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22I2O3/c1-2-3-16(22)12-17(23)8-9-25-19-6-7-20-15(11-19)10-14-4-5-18(24)13-21(14)26-20/h4-7,10-11,13,16-17H,2-3,8-9,12H2,1H3.
What are the key properties of 7-(3,5-diiodooctoxy)xanthen-3-one?
7-(3,5-diiodooctoxy)xanthen-3-one has a molecular weight of 576.21 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-diiodooctoxy)xanthen-3-one is sourced from PubChem (CID 67712666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).