7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

C24H25F3NO4+ — CID 6972968

IUPAC7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCC[C@@H]4C)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H24F3NO4/c1-14-6-5-8-16(12-14)31-22-20(30)17-9-10-19(29)18(13-28-11-4-3-7-15(28)2)21(17)32-23(22)24(25,26)27/h5-6,8-10,12,15,29H,3-4,7,11,13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyFGHLSHCVMZJNMM-HNNXBMFYSA-O
MW448.46 g/mol
LogP4.58
Rot. Bonds4

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

7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 6972968) has the molecular formula C24H25F3NO4+ and a molecular weight of 448.46 g/mol. Its IUPAC name is 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID6972968
Molecular FormulaC24H25F3NO4+
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCC[C@@H]4C)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H24F3NO4/c1-14-6-5-8-16(12-14)31-22-20(30)17-9-10-19(29)18(13-28-11-4-3-7-15(28)2)21(17)32-23(22)24(25,26)27/h5-6,8-10,12,15,29H,3-4,7,11,13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyFGHLSHCVMZJNMM-HNNXBMFYSA-O
XLogP4.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.58
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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Related Compounds

3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 6008824
3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7896961
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)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 6964648
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450761
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679
3-(2-chlorophenyl)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7897488
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322444

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (CID 6972968) is 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is Cc1cccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCC[C@@H]4C)c(O)ccc3c2=O)c1.
What is the InChIKey of 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is FGHLSHCVMZJNMM-HNNXBMFYSA-O. The full InChI is InChI=1S/C24H24F3NO4/c1-14-6-5-8-16(12-14)31-22-20(30)17-9-10-19(29)18(13-28-11-4-3-7-15(28)2)21(17)32-23(22)24(25,26)27/h5-6,8-10,12,15,29H,3-4,7,11,13H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 448.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 6972968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).