methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C28H24F3N3O6 — CID 95399512

IUPACmethyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccn5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C28H24F3N3O6/c1-38-27(37)17-5-7-18(8-6-17)39-25-23(36)19-9-10-21(35)20(24(19)40-26(25)28(29,30)31)16-33-12-14-34(15-13-33)22-4-2-3-11-32-22/h2-11,35H,12-16H2,1H3
InChIKeyMUWGLSPPMWBIGR-UHFFFAOYSA-N
MW555.51 g/mol
LogP4.81
Rot. Bonds6

About methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95399512) has the molecular formula C28H24F3N3O6 and a molecular weight of 555.51 g/mol. Its IUPAC name is methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID95399512
Molecular FormulaC28H24F3N3O6
Molecular Weight555.51 g/mol
Exact Mass555.16
IUPAC Namemethyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccn5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C28H24F3N3O6/c1-38-27(37)17-5-7-18(8-6-17)39-25-23(36)19-9-10-21(35)20(24(19)40-26(25)28(29,30)31)16-33-12-14-34(15-13-33)22-4-2-3-11-32-22/h2-11,35H,12-16H2,1H3
InChIKeyMUWGLSPPMWBIGR-UHFFFAOYSA-N
XLogP4.81
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(4-methylpyridin-2-yl)acetamide
CID 16416416
7-(3-(4-(2-Pyridinyl)-1-piperazinyl)propoxy)-4H-1-benzopyran-4-one
CID 147080
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-fluorophenoxy)-4H-chromen-4-one
CID 44414392
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(p-tolyloxy)-4H-chromen-4-one
CID 44414499
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
CID 164613047
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one
CID 164620755
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-phenoxy-4H-chromen-4-one
CID 44414391
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-methoxyphenoxy)-4H-chromen-4-one
CID 44414522
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(5-methyl-2-pyridinyl)acetamide
CID 71727973
3-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]xanthen-9-one;hydrochloride
CID 145962962
7-Hydroxy-4-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxochromene-8-carbaldehyde
CID 89548098
7-Hydroxy-6-methoxy-4-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxochromene-8-carbaldehyde
CID 89548230

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95399512) is methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(c5ccccn5)CC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is MUWGLSPPMWBIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6/c1-38-27(37)17-5-7-18(8-6-17)39-25-23(36)19-9-10-21(35)20(24(19)40-26(25)28(29,30)31)16-33-12-14-34(15-13-33)22-4-2-3-11-32-22/h2-11,35H,12-16H2,1H3.
What are the key properties of methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 555.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).