5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one

C26H21F2IO4 — CID 121409918

IUPAC5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
SMILESO=C1c2c(ccc(OC3CCCCO3)c2F)OC(c2ccc(I)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C26H21F2IO4/c27-17-8-4-15(5-9-17)22-25(30)23-19(33-26(22)16-6-10-18(29)11-7-16)12-13-20(24(23)28)32-21-3-1-2-14-31-21/h4-13,21-22,26H,1-3,14H2
InChIKeyWMFGZKQMPLKKAA-UHFFFAOYSA-N
MW562.35 g/mol
LogP6.57
Rot. Bonds4

About 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one

5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one (PubChem CID 121409918) has the molecular formula C26H21F2IO4 and a molecular weight of 562.35 g/mol. Its IUPAC name is 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
PubChem CID121409918
Molecular FormulaC26H21F2IO4
Molecular Weight562.35 g/mol
Exact Mass562.05
IUPAC Name5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one
SMILESO=C1c2c(ccc(OC3CCCCO3)c2F)OC(c2ccc(I)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C26H21F2IO4/c27-17-8-4-15(5-9-17)22-25(30)23-19(33-26(22)16-6-10-18(29)11-7-16)12-13-20(24(23)28)32-21-3-1-2-14-31-21/h4-13,21-22,26H,1-3,14H2
InChIKeyWMFGZKQMPLKKAA-UHFFFAOYSA-N
XLogP6.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.35
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one (CID 121409918) is 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one is O=C1c2c(ccc(OC3CCCCO3)c2F)OC(c2ccc(I)cc2)C1c1ccc(F)cc1.
What is the InChIKey of 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
The InChIKey is WMFGZKQMPLKKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2IO4/c27-17-8-4-15(5-9-17)22-25(30)23-19(33-26(22)16-6-10-18(29)11-7-16)12-13-20(24(23)28)32-21-3-1-2-14-31-21/h4-13,21-22,26H,1-3,14H2.
What are the key properties of 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one?
5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one has a molecular weight of 562.35 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-fluorophenyl)-2-(4-iodophenyl)-6-(oxan-2-yloxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 121409918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).