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

C24H24F3NO4 — CID 5322295

IUPAC7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3c(CN4CCC(C)CC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H24F3NO4/c1-14-8-10-28(11-9-14)13-18-19(29)7-6-17-20(30)22(23(24(25,26)27)32-21(17)18)31-16-5-3-4-15(2)12-16/h3-7,12,14,29H,8-11,13H2,1-2H3
InChIKeyHCHHQTIBQNVNLH-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.85
Rot. Bonds4

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

7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322295) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5322295
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3c(CN4CCC(C)CC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H24F3NO4/c1-14-8-10-28(11-9-14)13-18-19(29)7-6-17-20(30)22(23(24(25,26)27)32-21(17)18)31-16-5-3-4-15(2)12-16/h3-7,12,14,29H,8-11,13H2,1-2H3
InChIKeyHCHHQTIBQNVNLH-UHFFFAOYSA-N
XLogP5.85
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.85
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

7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6972968
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
CID 7905338
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 5451792
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 7109524
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 6008824
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5322295) is 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is Cc1cccc(Oc2c(C(F)(F)F)oc3c(CN4CCC(C)CC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is HCHHQTIBQNVNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-14-8-10-28(11-9-14)13-18-19(29)7-6-17-20(30)22(23(24(25,26)27)32-21(17)18)31-16-5-3-4-15(2)12-16/h3-7,12,14,29H,8-11,13H2,1-2H3.
What are the key properties of 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 447.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).