3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

C25H27F3NO4+ — CID 6008824

IUPAC3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4C)c(O)ccc3c2=O)c1
InChIInChI=1S/C25H26F3NO4/c1-14-7-8-15(2)20(12-14)32-23-21(31)17-9-10-19(30)18(13-29-11-5-4-6-16(29)3)22(17)33-24(23)25(26,27)28/h7-10,12,16,30H,4-6,11,13H2,1-3H3/p+1
InChIKeyLOOZGJCZWCZSAN-UHFFFAOYSA-O
MW462.49 g/mol
LogP4.88
Rot. Bonds4

About 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 6008824) has the molecular formula C25H27F3NO4+ and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID6008824
Molecular FormulaC25H27F3NO4+
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4C)c(O)ccc3c2=O)c1
InChIInChI=1S/C25H26F3NO4/c1-14-7-8-15(2)20(12-14)32-23-21(31)17-9-10-19(30)18(13-29-11-5-4-6-16(29)3)22(17)33-24(23)25(26,27)28/h7-10,12,16,30H,4-6,11,13H2,1-3H3/p+1
InChIKeyLOOZGJCZWCZSAN-UHFFFAOYSA-O
XLogP4.88
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 6008824) is 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is Cc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4C)c(O)ccc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is LOOZGJCZWCZSAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F3NO4/c1-14-7-8-15(2)20(12-14)32-23-21(31)17-9-10-19(30)18(13-29-11-5-4-6-16(29)3)22(17)33-24(23)25(26,27)28/h7-10,12,16,30H,4-6,11,13H2,1-3H3/p+1.
What are the key properties of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 462.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 6008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).