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

C24H25F3N2O4 — CID 5322340

IUPAC3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1cc(C)cc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H25F3N2O4/c1-14-10-15(2)12-16(11-14)32-22-20(31)17-4-5-19(30)18(13-29-8-6-28(3)7-9-29)21(17)33-23(22)24(25,26)27/h4-5,10-12,30H,6-9,13H2,1-3H3
InChIKeyZVYSKOYVOSUSKU-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.67
Rot. Bonds4

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

3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322340) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5322340
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCc1cc(C)cc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H25F3N2O4/c1-14-10-15(2)12-16(11-14)32-22-20(31)17-4-5-19(30)18(13-29-8-6-28(3)7-9-29)21(17)33-23(22)24(25,26)27/h4-5,10-12,30H,6-9,13H2,1-3H3
InChIKeyZVYSKOYVOSUSKU-UHFFFAOYSA-N
XLogP4.67
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
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
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
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
7-hydroxy-3-(3-methylphenoxy)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6972968

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5322340) is 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is ZVYSKOYVOSUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-14-10-15(2)12-16(11-14)32-22-20(31)17-4-5-19(30)18(13-29-8-6-28(3)7-9-29)21(17)33-23(22)24(25,26)27/h4-5,10-12,30H,6-9,13H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 462.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).