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

C23H21ClF3NO4 — CID 5449404

IUPAC3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESC[C@H]1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)C[C@H](C)O1
InChIInChI=1S/C23H21ClF3NO4/c1-12-9-28(10-13(2)31-12)11-16-18(29)8-7-15-20(30)19(14-5-3-4-6-17(14)24)22(23(25,26)27)32-21(15)16/h3-8,12-13,29H,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeySOQQJUCOCSPQGJ-STQMWFEESA-N
MW467.87 g/mol
LogP5.45
Rot. Bonds3

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

3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5449404) has the molecular formula C23H21ClF3NO4 and a molecular weight of 467.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5449404
Molecular FormulaC23H21ClF3NO4
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESC[C@H]1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)C[C@H](C)O1
InChIInChI=1S/C23H21ClF3NO4/c1-12-9-28(10-13(2)31-12)11-16-18(29)8-7-15-20(30)19(14-5-3-4-6-17(14)24)22(23(25,26)27)32-21(15)16/h3-8,12-13,29H,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeySOQQJUCOCSPQGJ-STQMWFEESA-N
XLogP5.45
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-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-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5449404) is 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is C[C@H]1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)C[C@H](C)O1.
What is the InChIKey of 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is SOQQJUCOCSPQGJ-STQMWFEESA-N. The full InChI is InChI=1S/C23H21ClF3NO4/c1-12-9-28(10-13(2)31-12)11-16-18(29)8-7-15-20(30)19(14-5-3-4-6-17(14)24)22(23(25,26)27)32-21(15)16/h3-8,12-13,29H,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 467.87 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5449404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).