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

C25H26F3NO4 — CID 7902679

IUPAC3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN4CCC[C@@H](C)C4)c(O)ccc3c2=O)c1
InChIInChI=1S/C25H26F3NO4/c1-14-6-7-16(3)20(11-14)32-23-21(31)17-8-9-19(30)18(13-29-10-4-5-15(2)12-29)22(17)33-24(23)25(26,27)28/h6-9,11,15,30H,4-5,10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyJYYVYILMXSBENG-OAHLLOKOSA-N
MW461.48 g/mol
LogP6.16
Rot. Bonds4

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

3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 7902679) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID7902679
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN4CCC[C@@H](C)C4)c(O)ccc3c2=O)c1
InChIInChI=1S/C25H26F3NO4/c1-14-6-7-16(3)20(11-14)32-23-21(31)17-8-9-19(30)18(13-29-10-4-5-15(2)12-29)22(17)33-24(23)25(26,27)28/h6-9,11,15,30H,4-5,10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyJYYVYILMXSBENG-OAHLLOKOSA-N
XLogP6.16
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 6008824
8-[(dimethylamino)methyl]-3-(2,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5451317
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 5451792
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450761
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275920

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (CID 7902679) is 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is Cc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN4CCC[C@@H](C)C4)c(O)ccc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is JYYVYILMXSBENG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-14-6-7-16(3)20(11-14)32-23-21(31)17-8-9-19(30)18(13-29-10-4-5-15(2)12-29)22(17)33-24(23)25(26,27)28/h6-9,11,15,30H,4-5,10,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 461.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 7902679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).