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

C25H27F3NO5+ — CID 6973379

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C25H26F3NO5/c1-14-5-4-10-29(12-14)13-17-18(30)8-7-16-22(31)21(24(25(26,27)28)34-23(16)17)15-6-9-19(32-2)20(11-15)33-3/h6-9,11,14,30H,4-5,10,12-13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyGPNIZFSLSCLHTB-AWEZNQCLSA-O
MW478.49 g/mol
LogP4.02
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 6973379) has the molecular formula C25H27F3NO5+ and a molecular weight of 478.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID6973379
Molecular FormulaC25H27F3NO5+
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C25H26F3NO5/c1-14-5-4-10-29(12-14)13-17-18(30)8-7-16-22(31)21(24(25(26,27)28)34-23(16)17)15-6-9-19(32-2)20(11-15)33-3/h6-9,11,14,30H,4-5,10,12-13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyGPNIZFSLSCLHTB-AWEZNQCLSA-O
XLogP4.02
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7088422
3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44667752
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-diethylazanium
CID 6259196
7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 7109524
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399182
7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 7126048
7-hydroxy-3-(3-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7662008
3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481667

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (CID 6973379) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is COc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is GPNIZFSLSCLHTB-AWEZNQCLSA-O. The full InChI is InChI=1S/C25H26F3NO5/c1-14-5-4-10-29(12-14)13-17-18(30)8-7-16-22(31)21(24(25(26,27)28)34-23(16)17)15-6-9-19(32-2)20(11-15)33-3/h6-9,11,14,30H,4-5,10,12-13H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 478.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 6973379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).