8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one

C26H28F3NO5 — CID 5451792

About 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one

8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one (PubChem CID 5451792) has the molecular formula C26H28F3NO5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

• Compound Name: 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
• PubChem CID: 5451792
• Molecular Formula: C26H28F3NO5
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.19
• IUPAC Name: 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
• SMILES: CC(C)c1ccccc1Oc1c(C(F)(F)F)oc2c(CN3C[C@@H](C)O[C@@H](C)C3)c(O)ccc2c1=O
• InChI: InChI=1S/C26H28F3NO5/c1-14(2)17-7-5-6-8-21(17)34-24-22(32)18-9-10-20(31)19(23(18)35-25(24)26(27,28)29)13-30-11-15(3)33-16(4)12-30/h5-10,14-16,31H,11-13H2,1-4H3/t15-,16+
• InChIKey: JEEJNSSKDTWJGZ-IYBDPMFKSA-N
• XLogP: 6.04
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one?

The IUPAC name of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one (CID 5451792) is 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one.

What is the SMILES notation for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one?

The canonical SMILES for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one is CC(C)c1ccccc1Oc1c(C(F)(F)F)oc2c(CN3C[C@@H](C)O[C@@H](C)C3)c(O)ccc2c1=O.

What is the InChIKey of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one?

The InChIKey is JEEJNSSKDTWJGZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H28F3NO5/c1-14(2)17-7-5-6-8-21(17)34-24-22(32)18-9-10-20(31)19(23(18)35-25(24)26(27,28)29)13-30-11-15(3)33-16(4)12-30/h5-10,14-16,31H,11-13H2,1-4H3/t15-,16+.

What are the key properties of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one?

8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 491.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).