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

C23H22ClF3NO5+ — CID 6973373

IUPAC3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESC[C@H]1C[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)C[C@H](C)O1
InChIInChI=1S/C23H21ClF3NO5/c1-12-9-28(10-13(2)31-12)11-15-17(29)8-7-14-19(30)21(22(23(25,26)27)33-20(14)15)32-18-6-4-3-5-16(18)24/h3-8,12-13,29H,9-11H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyNFUMCZIDIFZIKQ-STQMWFEESA-O
MW484.88 g/mol
LogP4.16
Rot. Bonds4

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

3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 6973373) has the molecular formula C23H22ClF3NO5+ and a molecular weight of 484.88 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID6973373
Molecular FormulaC23H22ClF3NO5+
Molecular Weight484.88 g/mol
Exact Mass484.11
IUPAC Name3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESC[C@H]1C[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)C[C@H](C)O1
InChIInChI=1S/C23H21ClF3NO5/c1-12-9-28(10-13(2)31-12)11-15-17(29)8-7-14-19(30)21(22(23(25,26)27)33-20(14)15)32-18-6-4-3-5-16(18)24/h3-8,12-13,29H,9-11H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyNFUMCZIDIFZIKQ-STQMWFEESA-O
XLogP4.16
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-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 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 6973373) is 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is C[C@H]1C[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)C[C@H](C)O1.
What is the InChIKey of 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is NFUMCZIDIFZIKQ-STQMWFEESA-O. The full InChI is InChI=1S/C23H21ClF3NO5/c1-12-9-28(10-13(2)31-12)11-15-17(29)8-7-14-19(30)21(22(23(25,26)27)33-20(14)15)32-18-6-4-3-5-16(18)24/h3-8,12-13,29H,9-11H2,1-2H3/p+1/t12-,13-/m0/s1.
What are the key properties of 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 484.88 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 6973373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).