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

C22H20BrF3N2O4 — CID 5322267

IUPAC3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C22H20BrF3N2O4/c1-27-8-10-28(11-9-27)12-14-16(29)7-6-13-18(30)20(21(22(24,25)26)32-19(13)14)31-17-5-3-2-4-15(17)23/h2-7,29H,8-12H2,1H3
InChIKeyPTCZQZLXOVPASA-UHFFFAOYSA-N
MW513.31 g/mol
LogP4.82
Rot. Bonds4

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

3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322267) has the molecular formula C22H20BrF3N2O4 and a molecular weight of 513.31 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5322267
Molecular FormulaC22H20BrF3N2O4
Molecular Weight513.31 g/mol
Exact Mass512.06
IUPAC Name3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C22H20BrF3N2O4/c1-27-8-10-28(11-9-27)12-14-16(29)7-6-13-18(30)20(21(22(24,25)26)32-19(13)14)31-17-5-3-2-4-15(17)23/h2-7,29H,8-12H2,1H3
InChIKeyPTCZQZLXOVPASA-UHFFFAOYSA-N
XLogP4.82
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 54.82
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-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322271
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
CID 95399429
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7896961
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-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7172266
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5322267) is 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is PTCZQZLXOVPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O4/c1-27-8-10-28(11-9-27)12-14-16(29)7-6-13-18(30)20(21(22(24,25)26)32-19(13)14)31-17-5-3-2-4-15(17)23/h2-7,29H,8-12H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 513.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).